1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine

C17H24ClFN4 — CID 90769578

IUPAC1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine
SMILESCN1C=CC(N2CCCC(N)C2)N(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H24ClFN4/c1-21-8-6-17(22-7-2-3-15(20)11-22)23(12-21)10-13-4-5-14(19)9-16(13)18/h4-6,8-9,15,17H,2-3,7,10-12,20H2,1H3
InChIKeyVNLGNUOPVPGXLB-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.45
Rot. Bonds3

About 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine

1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine (PubChem CID 90769578) has the molecular formula C17H24ClFN4 and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine
PubChem CID90769578
Molecular FormulaC17H24ClFN4
Molecular Weight338.86 g/mol
Exact Mass338.17
IUPAC Name1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine
SMILESCN1C=CC(N2CCCC(N)C2)N(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H24ClFN4/c1-21-8-6-17(22-7-2-3-15(20)11-22)23(12-21)10-13-4-5-14(19)9-16(13)18/h4-6,8-9,15,17H,2-3,7,10-12,20H2,1H3
InChIKeyVNLGNUOPVPGXLB-UHFFFAOYSA-N
XLogP2.45
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine with MolForge

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Related Compounds

1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
6-[3-(R)-Aminopiperidin-1-yl]-1-(2-chloro-3,6-difluorobenzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11176598
6-[3 (R)-Amino-piperidin-1-yl]-1-(2-chloro-5-fluoro-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11303089
6-[3 (R)-Amino-piperidin-1-yl]-1-(2-chloro-4-fluoro-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11314596
4-[(2-chloro-4-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177478
1-(2-(2-Chlorophenyl)-1-(3-fluorophenyl)ethyl)piperazine
CID 44414690
1-(2-(2-Chlorophenyl)-1-(4-fluorophenyl)ethyl)piperazine
CID 44414692
1-(2-(2-Chlorophenyl)-1-(2-fluorophenyl)ethyl)piperazine
CID 44414762
1-((2-Chloro-6-fluorophenyl)methyl)piperazine
CID 735737
4-(2-chloro-4-fluorobenzyl)-N-(2-phenylethyl)-1-piperazinecarbothioamide
CID 2171090
4-[(2-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
CID 2211815
N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166629706

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine?
The IUPAC name of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine (CID 90769578) is 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine.
What is the SMILES notation for 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine?
The canonical SMILES for 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine is CN1C=CC(N2CCCC(N)C2)N(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine?
The InChIKey is VNLGNUOPVPGXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4/c1-21-8-6-17(22-7-2-3-15(20)11-22)23(12-21)10-13-4-5-14(19)9-16(13)18/h4-6,8-9,15,17H,2-3,7,10-12,20H2,1H3.
What are the key properties of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine?
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine has a molecular weight of 338.86 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-2,4-dihydropyrimidin-4-yl]piperidin-3-amine is sourced from PubChem (CID 90769578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).