[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

C19H31N5O2 — CID 56749140

IUPAC[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2cnc(N3CCN(C)CC3)nc2C)CC[C@@]1(C)O
InChIInChI=1S/C19H31N5O2/c1-5-15-13-24(7-6-19(15,3)26)17(25)16-12-20-18(21-14(16)2)23-10-8-22(4)9-11-23/h12,15,26H,5-11,13H2,1-4H3/t15-,19+/m0/s1
InChIKeyNAJIIDDRKULXHU-HNAYVOBHSA-N
MW361.49 g/mol
LogP1.16
Rot. Bonds3

About [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 56749140) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID56749140
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2cnc(N3CCN(C)CC3)nc2C)CC[C@@]1(C)O
InChIInChI=1S/C19H31N5O2/c1-5-15-13-24(7-6-19(15,3)26)17(25)16-12-20-18(21-14(16)2)23-10-8-22(4)9-11-23/h12,15,26H,5-11,13H2,1-4H3/t15-,19+/m0/s1
InChIKeyNAJIIDDRKULXHU-HNAYVOBHSA-N
XLogP1.16
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-Methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]azepane
CID 20959556
4-Methyl-2-(4-methylpiperazin-1-YL)-5-(4-methylpiperazine-1-carbonyl)pyrimidine
CID 46345551
4-Methyl-2-(4-methylpiperazin-1-YL)-5-(piperidine-1-carbonyl)pyrimidine
CID 46345581
4-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
CID 53505870
[4-Hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 56749203
2-Isopropyl-4-methyl-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}pyrimidine
CID 56914409
(3S)-3-ethyl-4-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}morpholine
CID 70714769
3,4,4-Trimethyl-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}pyrrolidin-3-ol
CID 70760523
(3R)-3,4,4-trimethyl-1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol
CID 72862751
(3R*,4S*)-3,4-dimethyl-1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-4-piperidinol
CID 72870894
(3R*,4R*)-3,4-dimethyl-1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol
CID 72887504
[2-[1-(2-Methoxyethyl)piperidin-4-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92636278

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 56749140) is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is CC[C@H]1CN(C(=O)c2cnc(N3CCN(C)CC3)nc2C)CC[C@@]1(C)O.
What is the InChIKey of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is NAJIIDDRKULXHU-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-5-15-13-24(7-6-19(15,3)26)17(25)16-12-20-18(21-14(16)2)23-10-8-22(4)9-11-23/h12,15,26H,5-11,13H2,1-4H3/t15-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56749140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).