3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile

C15H16N4O — CID 136972915

IUPAC3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile
SMILESCCc1nc(N(CCC#N)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H16N4O/c1-2-13-17-14(11-15(20)18-13)19(10-6-9-16)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3,(H,17,18,20)
InChIKeyVQUAJLQZLHEPJA-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.38
Rot. Bonds5

About 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile

3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile (PubChem CID 136972915) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile
PubChem CID136972915
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile
SMILESCCc1nc(N(CCC#N)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H16N4O/c1-2-13-17-14(11-15(20)18-13)19(10-6-9-16)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3,(H,17,18,20)
InChIKeyVQUAJLQZLHEPJA-UHFFFAOYSA-N
XLogP2.38
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N-butylanilino)-2-methyl-1H-pyrimidin-6-one
CID 136957955
3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile
CID 62785654
2-ethyl-4-[methyl(pentyl)amino]-1H-pyrimidin-6-one
CID 137009106
3-(N-[6-(methylamino)-2-pyridinyl]anilino)propanenitrile
CID 80755033
4-[bis(2-aminoethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 137008122
4-[2-ethoxyethyl(methyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 137009852
4-[(2-aminophenyl)methyl-propylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136979289
4-[N-(3-aminopropyl)anilino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972446
3-(N-[6-(propylamino)pyrimidin-4-yl]anilino)propanenitrile
CID 80729532
4-[[2-(aminomethyl)phenyl]methyl-methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136972739
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetic acid
CID 136958573
3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile
CID 80725914

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile?
The IUPAC name of 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile (CID 136972915) is 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile is CCc1nc(N(CCC#N)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile?
The InChIKey is VQUAJLQZLHEPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-2-13-17-14(11-15(20)18-13)19(10-6-9-16)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3,(H,17,18,20).
What are the key properties of 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile?
3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile has a molecular weight of 268.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile is sourced from PubChem (CID 136972915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).