6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide

C22H25ClN6O2 — CID 175427753

IUPAC6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NC3(C)CCN(CO)CC3)cc(-c3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C22H25ClN6O2/c1-22(7-9-29(14-30)10-8-22)27-21(31)19-11-18(15-3-5-17(23)6-4-15)25-20(26-19)16-12-24-28(2)13-16/h3-6,11-13,30H,7-10,14H2,1-2H3,(H,27,31)
InChIKeyIJAMKZZUNHSLEO-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.73
Rot. Bonds5

About 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide

6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide (PubChem CID 175427753) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
PubChem CID175427753
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NC3(C)CCN(CO)CC3)cc(-c3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C22H25ClN6O2/c1-22(7-9-29(14-30)10-8-22)27-21(31)19-11-18(15-3-5-17(23)6-4-15)25-20(26-19)16-12-24-28(2)13-16/h3-6,11-13,30H,7-10,14H2,1-2H3,(H,27,31)
InChIKeyIJAMKZZUNHSLEO-UHFFFAOYSA-N
XLogP2.73
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide (CID 175427753) is 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide is Cn1cc(-c2nc(C(=O)NC3(C)CCN(CO)CC3)cc(-c3ccc(Cl)cc3)n2)cn1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
The InChIKey is IJAMKZZUNHSLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-22(7-9-29(14-30)10-8-22)27-21(31)19-11-18(15-3-5-17(23)6-4-15)25-20(26-19)16-12-24-28(2)13-16/h3-6,11-13,30H,7-10,14H2,1-2H3,(H,27,31).
What are the key properties of 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide?
6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 175427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).