2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C12H14N6O — CID 135847939

IUPAC2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCc1c(C#N)c(N)nc2nc(N)[nH]c(=O)c12
InChIInChI=1S/C12H14N6O/c1-2-3-4-6-7(5-13)9(14)16-10-8(6)11(19)18-12(15)17-10/h2-4H2,1H3,(H5,14,15,16,17,18,19)
InChIKeyGYOWBNSNTHYIFI-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.70
Rot. Bonds3

About 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile

2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 135847939) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID135847939
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCc1c(C#N)c(N)nc2nc(N)[nH]c(=O)c12
InChIInChI=1S/C12H14N6O/c1-2-3-4-6-7(5-13)9(14)16-10-8(6)11(19)18-12(15)17-10/h2-4H2,1H3,(H5,14,15,16,17,18,19)
InChIKeyGYOWBNSNTHYIFI-UHFFFAOYSA-N
XLogP0.70
TPSA134.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 135847939) is 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile is CCCCc1c(C#N)c(N)nc2nc(N)[nH]c(=O)c12.
What is the InChIKey of 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is GYOWBNSNTHYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-2-3-4-6-7(5-13)9(14)16-10-8(6)11(19)18-12(15)17-10/h2-4H2,1H3,(H5,14,15,16,17,18,19).
What are the key properties of 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-5-butyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135847939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).