7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile

C17H14ClN5O3 — CID 1088623

IUPAC7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl
InChIInChI=1S/C17H14ClN5O3/c1-22-15-13(16(24)23(2)17(22)25)12(9(7-19)14(20)21-15)8-4-5-11(26-3)10(18)6-8/h4-6H,1-3H3,(H2,20,21)
InChIKeyZGSMKQACGLWVJB-UHFFFAOYSA-N
MW371.78 g/mol
LogP1.42
Rot. Bonds2

About 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 1088623) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID1088623
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl
InChIInChI=1S/C17H14ClN5O3/c1-22-15-13(16(24)23(2)17(22)25)12(9(7-19)14(20)21-15)8-4-5-11(26-3)10(18)6-8/h4-6H,1-3H3,(H2,20,21)
InChIKeyZGSMKQACGLWVJB-UHFFFAOYSA-N
XLogP1.42
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 1088623) is 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile is COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl.
What is the InChIKey of 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ZGSMKQACGLWVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-22-15-13(16(24)23(2)17(22)25)12(9(7-19)14(20)21-15)8-4-5-11(26-3)10(18)6-8/h4-6H,1-3H3,(H2,20,21).
What are the key properties of 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 371.78 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(3-chloro-4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 1088623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).