4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile

C13H12ClN5O — CID 71577956

IUPAC4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile
SMILESCNc1nc(Nc2ccc(C#N)cc2OC)ncc1Cl
InChIInChI=1S/C13H12ClN5O/c1-16-12-9(14)7-17-13(19-12)18-10-4-3-8(6-15)5-11(10)20-2/h3-5,7H,1-2H3,(H2,16,17,18,19)
InChIKeyLBJUSKJCPFJNIK-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.80
Rot. Bonds4

About 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile

4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile (PubChem CID 71577956) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile
PubChem CID71577956
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile
SMILESCNc1nc(Nc2ccc(C#N)cc2OC)ncc1Cl
InChIInChI=1S/C13H12ClN5O/c1-16-12-9(14)7-17-13(19-12)18-10-4-3-8(6-15)5-11(10)20-2/h3-5,7H,1-2H3,(H2,16,17,18,19)
InChIKeyLBJUSKJCPFJNIK-UHFFFAOYSA-N
XLogP2.80
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile (CID 71577956) is 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile is CNc1nc(Nc2ccc(C#N)cc2OC)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile?
The InChIKey is LBJUSKJCPFJNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-16-12-9(14)7-17-13(19-12)18-10-4-3-8(6-15)5-11(10)20-2/h3-5,7H,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile?
4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile has a molecular weight of 289.73 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzonitrile is sourced from PubChem (CID 71577956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).