4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide

C17H19ClFN5O — CID 53336237

IUPAC4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESNc1nc(N2CCCCC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN5O/c18-13-8-11(4-5-14(13)19)9-21-16(25)12-10-22-17(23-15(12)20)24-6-2-1-3-7-24/h4-5,8,10H,1-3,6-7,9H2,(H,21,25)(H2,20,22,23)
InChIKeyTXIDSBQTEHUHSX-UHFFFAOYSA-N
MW363.82 g/mol
LogP2.77
Rot. Bonds4

About 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide

4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide (PubChem CID 53336237) has the molecular formula C17H19ClFN5O and a molecular weight of 363.82 g/mol. Its IUPAC name is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
PubChem CID53336237
Molecular FormulaC17H19ClFN5O
Molecular Weight363.82 g/mol
Exact Mass363.13
IUPAC Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESNc1nc(N2CCCCC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFN5O/c18-13-8-11(4-5-14(13)19)9-21-16(25)12-10-22-17(23-15(12)20)24-6-2-1-3-7-24/h4-5,8,10H,1-3,6-7,9H2,(H,21,25)(H2,20,22,23)
InChIKeyTXIDSBQTEHUHSX-UHFFFAOYSA-N
XLogP2.77
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.77
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
2-[4-(3-Chlorobenzoyl)piperazin-1-yl]pyrimidine
CID 2933647
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 60194087
2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 155908704
(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide (CID 53336237) is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide is Nc1nc(N2CCCCC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is TXIDSBQTEHUHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O/c18-13-8-11(4-5-14(13)19)9-21-16(25)12-10-22-17(23-15(12)20)24-6-2-1-3-7-24/h4-5,8,10H,1-3,6-7,9H2,(H,21,25)(H2,20,22,23).
What are the key properties of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 363.82 g/mol, XLogP of 2.77, 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-piperidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 53336237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).