N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide

C18H22N4O2 — CID 125168473

IUPACN-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H]2CCCN(Cc3cccc(O)c3)C2)cn1
InChIInChI=1S/C18H22N4O2/c1-13-19-9-15(10-20-13)18(24)21-16-5-3-7-22(12-16)11-14-4-2-6-17(23)8-14/h2,4,6,8-10,16,23H,3,5,7,11-12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyKXEOLUCJQLTCBQ-INIZCTEOSA-N
MW326.40 g/mol
LogP1.89
Rot. Bonds4

About N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide

N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide (PubChem CID 125168473) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide
PubChem CID125168473
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)N[C@H]2CCCN(Cc3cccc(O)c3)C2)cn1
InChIInChI=1S/C18H22N4O2/c1-13-19-9-15(10-20-13)18(24)21-16-5-3-7-22(12-16)11-14-4-2-6-17(23)8-14/h2,4,6,8-10,16,23H,3,5,7,11-12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyKXEOLUCJQLTCBQ-INIZCTEOSA-N
XLogP1.89
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-5-methoxy-2-methylpyridine-4-carboxamide
CID 146042653
N-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 125176454
N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131901421
2-(4-ethoxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]acetamide
CID 125168981
3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 131934062
N-[1-[(3-cyanophenyl)methyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 172933813
N-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4-pyrazol-1-ylbutanamide
CID 125178153
2-(4-chlorophenyl)sulfanyl-N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]acetamide
CID 131903383
N-[[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]methyl]-5-methylpyridine-3-carboxamide
CID 95211495
3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenol
CID 70461714
N-(1-benzylpiperidin-3-yl)-2-hydroxy-5-methylbenzamide
CID 75874280
3-amino-N-(1-benzylpiperidin-3-yl)-5-fluoro-4-methylbenzamide
CID 113239291

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide (CID 125168473) is N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)N[C@H]2CCCN(Cc3cccc(O)c3)C2)cn1.
What is the InChIKey of N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is KXEOLUCJQLTCBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-19-9-15(10-20-13)18(24)21-16-5-3-7-22(12-16)11-14-4-2-6-17(23)8-14/h2,4,6,8-10,16,23H,3,5,7,11-12H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide?
N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 125168473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).