1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile

C14H15N4O+ — CID 164919106

IUPAC1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile
SMILESCc1nc2[nH]c(=O)c(C3(C#N)CC3)cc2c(C)[n+]1C
InChIInChI=1S/C14H14N4O/c1-8-10-6-11(14(7-15)4-5-14)13(19)17-12(10)16-9(2)18(8)3/h6H,4-5H2,1-3H3/p+1
InChIKeyKGUCCHQTEPSILF-UHFFFAOYSA-O
MW255.30 g/mol
LogP0.92
Rot. Bonds1

About 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile

1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile (PubChem CID 164919106) has the molecular formula C14H15N4O+ and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile
PubChem CID164919106
Molecular FormulaC14H15N4O+
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile
SMILESCc1nc2[nH]c(=O)c(C3(C#N)CC3)cc2c(C)[n+]1C
InChIInChI=1S/C14H14N4O/c1-8-10-6-11(14(7-15)4-5-14)13(19)17-12(10)16-9(2)18(8)3/h6H,4-5H2,1-3H3/p+1
InChIKeyKGUCCHQTEPSILF-UHFFFAOYSA-O
XLogP0.92
TPSA73.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-(difluoromethyl)cyclopropyl]-2,4-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918768
Pyrido[2,3-d]pyrimidin-7(8H)-one, 4,8-dimethyl-2-methylamino-
CID 609306
2,4,6-trimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 12795384
2-Amino-8-ethyl-4-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 57606980
8-Ethyl-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 58451201
8-Cyclopentyl-4-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 59258925
2-Amino-8-cyclobutyl-4-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 59258950
2-Amino-8-ethyl-3,4-dimethylpyrido[2,3-d]pyrimidin-3-ium-7-one
CID 123182116
2-Amino-8-ethyl-4,6-dimethylpyrido[2,3-d]pyrimidin-7-one
CID 123379391
2-Amino-8-ethyl-4-methyl-6-prop-1-en-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 123671961
8-Cyclopropyl-2-(ethylamino)-4,6-dimethylpyrido[2,3-d]pyrimidin-7-one
CID 137384067
2-amino-4,6-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 147087626

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile (CID 164919106) is 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile is Cc1nc2[nH]c(=O)c(C3(C#N)CC3)cc2c(C)[n+]1C.
What is the InChIKey of 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile?
The InChIKey is KGUCCHQTEPSILF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4O/c1-8-10-6-11(14(7-15)4-5-14)13(19)17-12(10)16-9(2)18(8)3/h6H,4-5H2,1-3H3/p+1.
What are the key properties of 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile?
1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile has a molecular weight of 255.30 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trimethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-3-ium-6-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 164919106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).