N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine

C21H19Cl2N5S — CID 74220579

IUPACN-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C21H19Cl2N5S/c1-3-17-13(2)25-21(18-8-9-19(23)29-18)27-20(17)26-16-6-4-14(5-7-16)11-28-12-15(22)10-24-28/h4-10,12H,3,11H2,1-2H3,(H,25,26,27)
InChIKeyNHRRXTJQFCWCGK-UHFFFAOYSA-N
MW444.39 g/mol
LogP6.37
Rot. Bonds6

About N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine

N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine (PubChem CID 74220579) has the molecular formula C21H19Cl2N5S and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine
PubChem CID74220579
Molecular FormulaC21H19Cl2N5S
Molecular Weight444.39 g/mol
Exact Mass443.07
IUPAC NameN-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C21H19Cl2N5S/c1-3-17-13(2)25-21(18-8-9-19(23)29-18)27-20(17)26-16-6-4-14(5-7-16)11-28-12-15(22)10-24-28/h4-10,12H,3,11H2,1-2H3,(H,25,26,27)
InChIKeyNHRRXTJQFCWCGK-UHFFFAOYSA-N
XLogP6.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
The IUPAC name of N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine (CID 74220579) is N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cn2cc(Cl)cn2)cc1.
What is the InChIKey of N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
The InChIKey is NHRRXTJQFCWCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5S/c1-3-17-13(2)25-21(18-8-9-19(23)29-18)27-20(17)26-16-6-4-14(5-7-16)11-28-12-15(22)10-24-28/h4-10,12H,3,11H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine has a molecular weight of 444.39 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-amine is sourced from PubChem (CID 74220579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).