N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine

C17H20ClFN4 — CID 172891849

IUPACN-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NC2CCCN(Cc3ccc(Cl)c(F)c3)C2)n1
InChIInChI=1S/C17H20ClFN4/c1-12-6-7-20-17(21-12)22-14-3-2-8-23(11-14)10-13-4-5-15(18)16(19)9-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,20,21,22)
InChIKeyQOULRSFQWQJMGS-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.65
Rot. Bonds4

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

N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine (PubChem CID 172891849) has the molecular formula C17H20ClFN4 and a molecular weight of 334.83 g/mol. Its IUPAC name is N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
PubChem CID172891849
Molecular FormulaC17H20ClFN4
Molecular Weight334.83 g/mol
Exact Mass334.14
IUPAC NameN-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NC2CCCN(Cc3ccc(Cl)c(F)c3)C2)n1
InChIInChI=1S/C17H20ClFN4/c1-12-6-7-20-17(21-12)22-14-3-2-8-23(11-14)10-13-4-5-15(18)16(19)9-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,20,21,22)
InChIKeyQOULRSFQWQJMGS-UHFFFAOYSA-N
XLogP3.65
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 171994900
N-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 171994115
N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 172881651
N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidin-2-amine
CID 172891915
3-[(3R)-1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyridine
CID 92566391
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172881633
N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 75439395
N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 133304646
2-N-[1-[(3,5-difluoro-4-pyridinyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 171996730
4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901558
2-N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 171997332

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine (CID 172891849) is N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine is Cc1ccnc(NC2CCCN(Cc3ccc(Cl)c(F)c3)C2)n1.
What is the InChIKey of N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine?
The InChIKey is QOULRSFQWQJMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4/c1-12-6-7-20-17(21-12)22-14-3-2-8-23(11-14)10-13-4-5-15(18)16(19)9-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,20,21,22).
What are the key properties of N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine?
N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine has a molecular weight of 334.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 172891849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).