4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

C19H21ClN6 — CID 44591704

IUPAC4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN1CCC(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C19H21ClN6/c1-26-10-7-15(8-11-26)23-19-21-9-6-17(24-19)16-12-22-25-18(16)13-2-4-14(20)5-3-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyWDJDECALDSDVRM-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.69
Rot. Bonds4

About 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 44591704) has the molecular formula C19H21ClN6 and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID44591704
Molecular FormulaC19H21ClN6
Molecular Weight368.87 g/mol
Exact Mass368.15
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN1CCC(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C19H21ClN6/c1-26-10-7-15(8-11-26)23-19-21-9-6-17(24-19)16-12-22-25-18(16)13-2-4-14(20)5-3-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyWDJDECALDSDVRM-UHFFFAOYSA-N
XLogP3.69
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine (CID 44591704) is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine is CN1CCC(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is WDJDECALDSDVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6/c1-26-10-7-15(8-11-26)23-19-21-9-6-17(24-19)16-12-22-25-18(16)13-2-4-14(20)5-3-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 368.87 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 44591704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).