2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol

C59H85ClN12O25 — CID 160509822

IUPAC2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol
SMILESCCOC(C)=O.COCCO.COCCOc1nc(OC)c(N)c(OC)n1.COCCOc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1.COCCOc1nc(OC)c([N+](=O)[O-])c(OC)n1.COc1nc(Cl)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C28H35N3O7.C9H13N3O6.C9H15N3O4.C6H6ClN3O4.C4H8O2.C3H8O2/c1-16-13-19-20(28(4,5)38-27(19,2)3)15-17(16)14-18-9-10-21(37-18)23(32)29-22-24(34-7)30-26(31-25(22)35-8)36-12-11-33-6;1-15-4-5-18-9-10-7(16-2)6(12(13)14)8(11-9)17-3;1-13-4-5-16-9-11-7(14-2)6(10)8(12-9)15-3;1-13-4-3(10(11)12)5(14-2)9-6(7)8-4;1-3-6-4(2)5;1-5-3-2-4/h9-10,13,15H,11-12,14H2,1-8H3,(H,29,32);4-5H2,1-3H3;4-5,10H2,1-3H3;1-2H3;3H2,1-2H3;4H,2-3H2,1H3
InChIKeyQSWZUHANDYPUFU-UHFFFAOYSA-N
MW1397.84 g/mol
LogP6.54
Rot. Bonds29

About 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol

2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol (PubChem CID 160509822) has the molecular formula C59H85ClN12O25 and a molecular weight of 1397.84 g/mol. Its IUPAC name is 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol.

Molecular Properties

Compound Name2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol
PubChem CID160509822
Molecular FormulaC59H85ClN12O25
Molecular Weight1397.84 g/mol
Exact Mass1396.54
IUPAC Name2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol
SMILESCCOC(C)=O.COCCO.COCCOc1nc(OC)c(N)c(OC)n1.COCCOc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1.COCCOc1nc(OC)c([N+](=O)[O-])c(OC)n1.COc1nc(Cl)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C28H35N3O7.C9H13N3O6.C9H15N3O4.C6H6ClN3O4.C4H8O2.C3H8O2/c1-16-13-19-20(28(4,5)38-27(19,2)3)15-17(16)14-18-9-10-21(37-18)23(32)29-22-24(34-7)30-26(31-25(22)35-8)36-12-11-33-6;1-15-4-5-18-9-10-7(16-2)6(12(13)14)8(11-9)17-3;1-13-4-5-16-9-11-7(14-2)6(10)8(12-9)15-3;1-13-4-3(10(11)12)5(14-2)9-6(7)8-4;1-3-6-4(2)5;1-5-3-2-4/h9-10,13,15H,11-12,14H2,1-8H3,(H,29,32);4-5H2,1-3H3;4-5,10H2,1-3H3;1-2H3;3H2,1-2H3;4H,2-3H2,1H3
InChIKeyQSWZUHANDYPUFU-UHFFFAOYSA-N
XLogP6.54
TPSA451.87 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds29
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.84
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol?
The IUPAC name of 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol (CID 160509822) is 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol.
What is the SMILES notation for 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol?
The canonical SMILES for 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol is CCOC(C)=O.COCCO.COCCOc1nc(OC)c(N)c(OC)n1.COCCOc1nc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)OC4(C)C)o2)c(OC)n1.COCCOc1nc(OC)c([N+](=O)[O-])c(OC)n1.COc1nc(Cl)nc(OC)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol?
The InChIKey is QSWZUHANDYPUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7.C9H13N3O6.C9H15N3O4.C6H6ClN3O4.C4H8O2.C3H8O2/c1-16-13-19-20(28(4,5)38-27(19,2)3)15-17(16)14-18-9-10-21(37-18)23(32)29-22-24(34-7)30-26(31-25(22)35-8)36-12-11-33-6;1-15-4-5-18-9-10-7(16-2)6(12(13)14)8(11-9)17-3;1-13-4-5-16-9-11-7(14-2)6(10)8(12-9)15-3;1-13-4-3(10(11)12)5(14-2)9-6(7)8-4;1-3-6-4(2)5;1-5-3-2-4/h9-10,13,15H,11-12,14H2,1-8H3,(H,29,32);4-5H2,1-3H3;4-5,10H2,1-3H3;1-2H3;3H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol?
2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol has a molecular weight of 1397.84 g/mol, XLogP of 6.54, 29 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethoxy-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)-5-nitropyrimidine;4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-amine;N-[4,6-dimethoxy-2-(2-methoxyethoxy)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide;ethyl acetate;2-methoxyethanol is sourced from PubChem (CID 160509822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).