2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile

C12H9ClN4O — CID 146277764

IUPAC2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2nc(Cl)ncc2C#N)cc1
InChIInChI=1S/C12H9ClN4O/c1-18-10-4-2-9(3-5-10)16-11-8(6-14)7-15-12(13)17-11/h2-5,7H,1H3,(H,15,16,17)
InChIKeyOTCGMLMDMULUQQ-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.75
Rot. Bonds3

About 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile

2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile (PubChem CID 146277764) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile
PubChem CID146277764
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2nc(Cl)ncc2C#N)cc1
InChIInChI=1S/C12H9ClN4O/c1-18-10-4-2-9(3-5-10)16-11-8(6-14)7-15-12(13)17-11/h2-5,7H,1H3,(H,15,16,17)
InChIKeyOTCGMLMDMULUQQ-UHFFFAOYSA-N
XLogP2.75
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile (CID 146277764) is 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile is COc1ccc(Nc2nc(Cl)ncc2C#N)cc1.
What is the InChIKey of 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile?
The InChIKey is OTCGMLMDMULUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-18-10-4-2-9(3-5-10)16-11-8(6-14)7-15-12(13)17-11/h2-5,7H,1H3,(H,15,16,17).
What are the key properties of 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile?
2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile has a molecular weight of 260.68 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 146277764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).