3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile

C15H13ClN4O — CID 80725914

IUPAC3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile
SMILESCc1nc(Cl)c(C=O)c(N(CCC#N)c2ccccc2)n1
InChIInChI=1S/C15H13ClN4O/c1-11-18-14(16)13(10-21)15(19-11)20(9-5-8-17)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
InChIKeyGDPYZHXMOOSKJU-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.30
Rot. Bonds5

About 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile

3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile (PubChem CID 80725914) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile
PubChem CID80725914
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile
SMILESCc1nc(Cl)c(C=O)c(N(CCC#N)c2ccccc2)n1
InChIInChI=1S/C15H13ClN4O/c1-11-18-14(16)13(10-21)15(19-11)20(9-5-8-17)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
InChIKeyGDPYZHXMOOSKJU-UHFFFAOYSA-N
XLogP3.30
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile
CID 62785654
3-(N-(3-aminopyrazin-2-yl)anilino)propanenitrile
CID 102985244
3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
CID 80628426
6-chloro-N-ethyl-2,5-dimethyl-N-phenylpyrimidin-4-amine
CID 63734032
3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile
CID 104506211
3-(N-[6-(methylamino)-2-pyridinyl]anilino)propanenitrile
CID 80755033
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946405
3-(N-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)anilino)propanenitrile
CID 136972915
3-(N-(4-ethyl-3-oxopyrazin-2-yl)anilino)propanenitrile
CID 62940669
4-chloro-6-[ethyl(furan-2-ylmethyl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 80731733
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
4-chloro-2-methyl-6-[methyl(4-methylpentan-2-yl)amino]pyrimidine-5-carbaldehyde
CID 80732291

Frequently Asked Questions

What is the IUPAC name of 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile?
The IUPAC name of 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile (CID 80725914) is 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile is Cc1nc(Cl)c(C=O)c(N(CCC#N)c2ccccc2)n1.
What is the InChIKey of 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile?
The InChIKey is GDPYZHXMOOSKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-11-18-14(16)13(10-21)15(19-11)20(9-5-8-17)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3.
What are the key properties of 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile?
3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile has a molecular weight of 300.75 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)anilino)propanenitrile is sourced from PubChem (CID 80725914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).