4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine

C16H14ClFN4 — CID 6539315

IUPAC4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
SMILESCc1[nH]c(Cl)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H14ClFN4/c1-9-14(10(2)20-15(9)17)13-7-8-19-16(22-13)21-12-5-3-11(18)4-6-12/h3-8,20H,1-2H3,(H,19,21,22)
InChIKeyQRXPIPWIGBYIFY-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.62
Rot. Bonds3

About 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine

4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 6539315) has the molecular formula C16H14ClFN4 and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
PubChem CID6539315
Molecular FormulaC16H14ClFN4
Molecular Weight316.77 g/mol
Exact Mass316.09
IUPAC Name4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
SMILESCc1[nH]c(Cl)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H14ClFN4/c1-9-14(10(2)20-15(9)17)13-7-8-19-16(22-13)21-12-5-3-11(18)4-6-12/h3-8,20H,1-2H3,(H,19,21,22)
InChIKeyQRXPIPWIGBYIFY-UHFFFAOYSA-N
XLogP4.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine (CID 6539315) is 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine is Cc1[nH]c(Cl)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is QRXPIPWIGBYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4/c1-9-14(10(2)20-15(9)17)13-7-8-19-16(22-13)21-12-5-3-11(18)4-6-12/h3-8,20H,1-2H3,(H,19,21,22).
What are the key properties of 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine?
4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 316.77 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,4-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 6539315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).