2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

C18H21ClFN5O — CID 155089568

IUPAC2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC(C)(N)CC2)nc(C(N)=O)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN5O/c1-10-14(12-4-3-11(20)9-13(12)19)15(16(21)26)24-17(23-10)25-7-5-18(2,22)6-8-25/h3-4,9H,5-8,22H2,1-2H3,(H2,21,26)
InChIKeyJDJOYVZXUUSEHT-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.66
Rot. Bonds3

About 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 155089568) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID155089568
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC(C)(N)CC2)nc(C(N)=O)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN5O/c1-10-14(12-4-3-11(20)9-13(12)19)15(16(21)26)24-17(23-10)25-7-5-18(2,22)6-8-25/h3-4,9H,5-8,22H2,1-2H3,(H2,21,26)
InChIKeyJDJOYVZXUUSEHT-UHFFFAOYSA-N
XLogP2.66
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 155089568) is 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1nc(N2CCC(C)(N)CC2)nc(C(N)=O)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is JDJOYVZXUUSEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c1-10-14(12-4-3-11(20)9-13(12)19)15(16(21)26)24-17(23-10)25-7-5-18(2,22)6-8-25/h3-4,9H,5-8,22H2,1-2H3,(H2,21,26).
What are the key properties of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155089568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).