4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide

C18H21ClFN5O — CID 53490806

IUPAC4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)C1
InChIInChI=1S/C18H21ClFN5O/c1-11-3-2-6-25(10-11)18-23-9-13(16(21)24-18)17(26)22-8-12-4-5-15(20)14(19)7-12/h4-5,7,9,11H,2-3,6,8,10H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyXXZDDTRQJNWBKC-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.02
Rot. Bonds4

About 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide

4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide (PubChem CID 53490806) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
PubChem CID53490806
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)C1
InChIInChI=1S/C18H21ClFN5O/c1-11-3-2-6-25(10-11)18-23-9-13(16(21)24-18)17(26)22-8-12-4-5-15(20)14(19)7-12/h4-5,7,9,11H,2-3,6,8,10H2,1H3,(H,22,26)(H2,21,23,24)
InChIKeyXXZDDTRQJNWBKC-UHFFFAOYSA-N
XLogP3.02
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 60194087
(3-Chloro-4-fluorophenyl)-[4-[[[5-chloro-4-(methylamino)pyrimidin-2-yl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625534
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclohexylmethyl)amide
CID 10364379
2-Phenyl-pyrimidine-5-carboxylic acid benzylamide
CID 16043211
4-chloro-N-((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027411
3,5-dichloro-N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)benzamide
CID 45485063
(2-(4-Chlorophenylamino)pyrimidin-5-yl)(3-methylpiperidin-1-yl)methanone
CID 46226043
(S)-3-chloro-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzamide
CID 46886531
4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 72551070
N-[5-(2-chlorophenyl)-2-pyridinyl]pyrimidine-5-carboxamide
CID 129240131

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide (CID 53490806) is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide is CC1CCCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)C1.
What is the InChIKey of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is XXZDDTRQJNWBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c1-11-3-2-6-25(10-11)18-23-9-13(16(21)24-18)17(26)22-8-12-4-5-15(20)14(19)7-12/h4-5,7,9,11H,2-3,6,8,10H2,1H3,(H,22,26)(H2,21,23,24).
What are the key properties of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide?
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 53490806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).