4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane

C39H56FN11O7 — CID 157306725

IUPAC4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane
SMILESC.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)CC(=O)C2.CF
InChIInChI=1S/C19H26N6O5.C18H23N5O2.CH3F.CH4/c1-4-6-9-30-19-22-17(20)16(25(27)28)18(23-19)24(12-15(26)29-5-2)11-14-8-7-13(3)21-10-14;1-3-4-7-25-18-21-16(19)15-8-14(24)11-23(17(15)22-18)10-13-6-5-12(2)20-9-13;1-2;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,20,22,23);5-6,9H,3-4,7-8,10-11H2,1-2H3,(H2,19,21,22);1H3;1H4
InChIKeyBCOJNWIMZPPYAY-UHFFFAOYSA-N
MW809.94 g/mol
LogP5.71
Rot. Bonds17

About 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane

4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane (PubChem CID 157306725) has the molecular formula C39H56FN11O7 and a molecular weight of 809.94 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane
PubChem CID157306725
Molecular FormulaC39H56FN11O7
Molecular Weight809.94 g/mol
Exact Mass809.43
IUPAC Name4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane
SMILESC.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)CC(=O)C2.CF
InChIInChI=1S/C19H26N6O5.C18H23N5O2.CH3F.CH4/c1-4-6-9-30-19-22-17(20)16(25(27)28)18(23-19)24(12-15(26)29-5-2)11-14-8-7-13(3)21-10-14;1-3-4-7-25-18-21-16(19)15-8-14(24)11-23(17(15)22-18)10-13-6-5-12(2)20-9-13;1-2;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,20,22,23);5-6,9H,3-4,7-8,10-11H2,1-2H3,(H2,19,21,22);1H3;1H4
InChIKeyBCOJNWIMZPPYAY-UHFFFAOYSA-N
XLogP5.71
TPSA240.83 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
The IUPAC name of 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane (CID 157306725) is 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane.
What is the SMILES notation for 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
The canonical SMILES for 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane is C.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C)nc2)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(C)nc1)CC(=O)C2.CF.
What is the InChIKey of 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
The InChIKey is BCOJNWIMZPPYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5.C18H23N5O2.CH3F.CH4/c1-4-6-9-30-19-22-17(20)16(25(27)28)18(23-19)24(12-15(26)29-5-2)11-14-8-7-13(3)21-10-14;1-3-4-7-25-18-21-16(19)15-8-14(24)11-23(17(15)22-18)10-13-6-5-12(2)20-9-13;1-2;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,20,22,23);5-6,9H,3-4,7-8,10-11H2,1-2H3,(H2,19,21,22);1H3;1H4.
What are the key properties of 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane?
4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane has a molecular weight of 809.94 g/mol, XLogP of 5.71, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(6-methyl-3-pyridinyl)methyl]amino]acetate;fluoromethane;methane is sourced from PubChem (CID 157306725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).