methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate

C18H15ClN4O5 — CID 67094489

IUPACmethyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)c([N+](=O)[O-])c2)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C18H15ClN4O5/c1-10-6-7-11(9-12(10)23(25)26)16-20-15(18(24)27-3)14(19)17(21-16)22(2)13-5-4-8-28-13/h4-9H,1-3H3
InChIKeyJVABAWJLAKPHPS-UHFFFAOYSA-N
MW402.79 g/mol
LogP4.16
Rot. Bonds5

About methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate

methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate (PubChem CID 67094489) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
PubChem CID67094489
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Namemethyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)c([N+](=O)[O-])c2)nc(N(C)c2ccco2)c1Cl
InChIInChI=1S/C18H15ClN4O5/c1-10-6-7-11(9-12(10)23(25)26)16-20-15(18(24)27-3)14(19)17(21-16)22(2)13-5-4-8-28-13/h4-9H,1-3H3
InChIKeyJVABAWJLAKPHPS-UHFFFAOYSA-N
XLogP4.16
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate (CID 67094489) is methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C)c([N+](=O)[O-])c2)nc(N(C)c2ccco2)c1Cl.
What is the InChIKey of methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
The InChIKey is JVABAWJLAKPHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-10-6-7-11(9-12(10)23(25)26)16-20-15(18(24)27-3)14(19)17(21-16)22(2)13-5-4-8-28-13/h4-9H,1-3H3.
What are the key properties of methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate?
methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate has a molecular weight of 402.79 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[furan-2-yl(methyl)amino]-2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 67094489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).