N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine

C17H22ClN5 — CID 172893331

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine
SMILESCc1ccnc(N(C)C2CCCN(Cc3ccc(Cl)nc3)C2)n1
InChIInChI=1S/C17H22ClN5/c1-13-7-8-19-17(21-13)22(2)15-4-3-9-23(12-15)11-14-5-6-16(18)20-10-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3
InChIKeyVQIMLANBRGFNTA-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.93
Rot. Bonds4

About N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine

N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine (PubChem CID 172893331) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine
PubChem CID172893331
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine
SMILESCc1ccnc(N(C)C2CCCN(Cc3ccc(Cl)nc3)C2)n1
InChIInChI=1S/C17H22ClN5/c1-13-7-8-19-17(21-13)22(2)15-4-3-9-23(12-15)11-14-5-6-16(18)20-10-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3
InChIKeyVQIMLANBRGFNTA-UHFFFAOYSA-N
XLogP2.93
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine
CID 172893375
N,4-dimethyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 171996048
N-[1-[(2-bromophenyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine
CID 171998484
N,4-dimethyl-N-[1-[(1-methyltriazol-4-yl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 171995291
N-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine
CID 172882405
N,4-dimethyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidin-2-amine
CID 171998410
2-N,4-N,4-N-trimethyl-2-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 171998751
(3R)-1-[(6-chloro-3-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 94476054
4-methoxy-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidin-2-amine
CID 171998706
2-N,4-N,4-N-trimethyl-2-N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 171995509
4-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172893269
N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
CID 171998821

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine (CID 172893331) is N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine is Cc1ccnc(N(C)C2CCCN(Cc3ccc(Cl)nc3)C2)n1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine?
The InChIKey is VQIMLANBRGFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-13-7-8-19-17(21-13)22(2)15-4-3-9-23(12-15)11-14-5-6-16(18)20-10-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine?
N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine has a molecular weight of 331.85 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine is sourced from PubChem (CID 172893331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).