4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile

C15H16N4O — CID 115143529

IUPAC4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCCCc1ccc(N(C)c2cc(C#N)[nH]c(=O)n2)cc1
InChIInChI=1S/C15H16N4O/c1-3-4-11-5-7-13(8-6-11)19(2)14-9-12(10-16)17-15(20)18-14/h5-9H,3-4H2,1-2H3,(H,17,18,20)
InChIKeyITQVRBAOWWDCQO-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.36
Rot. Bonds4

About 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile

4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143529) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143529
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCCCc1ccc(N(C)c2cc(C#N)[nH]c(=O)n2)cc1
InChIInChI=1S/C15H16N4O/c1-3-4-11-5-7-13(8-6-11)19(2)14-9-12(10-16)17-15(20)18-14/h5-9H,3-4H2,1-2H3,(H,17,18,20)
InChIKeyITQVRBAOWWDCQO-UHFFFAOYSA-N
XLogP2.36
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143529) is 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile is CCCc1ccc(N(C)c2cc(C#N)[nH]c(=O)n2)cc1.
What is the InChIKey of 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is ITQVRBAOWWDCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-3-4-11-5-7-13(8-6-11)19(2)14-9-12(10-16)17-15(20)18-14/h5-9H,3-4H2,1-2H3,(H,17,18,20).
What are the key properties of 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile?
4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methyl-4-propylanilino)-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).