[1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol

C17H21ClN4O — CID 56739522

IUPAC[1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
SMILESNc1ccnc(N2CCCC(CO)(Cc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C17H21ClN4O/c18-14-4-1-3-13(9-14)10-17(12-23)6-2-8-22(11-17)16-20-7-5-15(19)21-16/h1,3-5,7,9,23H,2,6,8,10-12H2,(H2,19,20,21)
InChIKeyPNPSGHHUSZSPQV-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.53
Rot. Bonds4

About [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol

[1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol (PubChem CID 56739522) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
PubChem CID56739522
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name[1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
SMILESNc1ccnc(N2CCCC(CO)(Cc3cccc(Cl)c3)C2)n1
InChIInChI=1S/C17H21ClN4O/c18-14-4-1-3-13(9-14)10-17(12-23)6-2-8-22(11-17)16-20-7-5-15(19)21-16/h1,3-5,7,9,23H,2,6,8,10-12H2,(H2,19,20,21)
InChIKeyPNPSGHHUSZSPQV-UHFFFAOYSA-N
XLogP2.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol (CID 56739522) is [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol is Nc1ccnc(N2CCCC(CO)(Cc3cccc(Cl)c3)C2)n1.
What is the InChIKey of [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is PNPSGHHUSZSPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-14-4-1-3-13(9-14)10-17(12-23)6-2-8-22(11-17)16-20-7-5-15(19)21-16/h1,3-5,7,9,23H,2,6,8,10-12H2,(H2,19,20,21).
What are the key properties of [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol?
[1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 332.84 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminopyrimidin-2-yl)-3-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 56739522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).