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

C17H22ClN5O — CID 172893375

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine
SMILESCOc1ccnc(N(C)C2CCCN(Cc3ccc(Cl)nc3)C2)n1
InChIInChI=1S/C17H22ClN5O/c1-22(17-19-8-7-16(21-17)24-2)14-4-3-9-23(12-14)11-13-5-6-15(18)20-10-13/h5-8,10,14H,3-4,9,11-12H2,1-2H3
InChIKeyVTPIGJMGGXSBGY-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.63
Rot. Bonds5

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

N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine (PubChem CID 172893375) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine
PubChem CID172893375
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine
SMILESCOc1ccnc(N(C)C2CCCN(Cc3ccc(Cl)nc3)C2)n1
InChIInChI=1S/C17H22ClN5O/c1-22(17-19-8-7-16(21-17)24-2)14-4-3-9-23(12-14)11-13-5-6-15(18)20-10-13/h5-8,10,14H,3-4,9,11-12H2,1-2H3
InChIKeyVTPIGJMGGXSBGY-UHFFFAOYSA-N
XLogP2.63
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-N,4-dimethylpyrimidin-2-amine
CID 172893331
4-methoxy-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidin-2-amine
CID 171998706
4-methoxy-N-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidin-2-amine
CID 171998710
N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-N-methylpyrimidin-2-amine
CID 171995780
2-N,4-N,4-N-trimethyl-2-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 171998751
4-N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172893269
(3R)-1-[(6-chloro-3-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 94476054
2-N,4-N,4-N-trimethyl-2-N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 171995509
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
CID 171998821
N,4-dimethyl-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 171996048
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine (CID 172893375) is N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine is COc1ccnc(N(C)C2CCCN(Cc3ccc(Cl)nc3)C2)n1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine?
The InChIKey is VTPIGJMGGXSBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-22(17-19-8-7-16(21-17)24-2)14-4-3-9-23(12-14)11-13-5-6-15(18)20-10-13/h5-8,10,14H,3-4,9,11-12H2,1-2H3.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine?
N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine has a molecular weight of 347.85 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine is sourced from PubChem (CID 172893375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).