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

C18H29N5O2 — CID 72870894

IUPAC[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CC[C@](C)(O)[C@H](C)C1
InChIInChI=1S/C18H29N5O2/c1-13-12-23(6-5-18(13,3)25)16(24)15-11-19-17(20-14(15)2)22-9-7-21(4)8-10-22/h11,13,25H,5-10,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyKOVKLSMRSHZKCZ-ACJLOTCBSA-N
MW347.46 g/mol
LogP0.77
Rot. Bonds2

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

[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 72870894) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID72870894
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CC[C@](C)(O)[C@H](C)C1
InChIInChI=1S/C18H29N5O2/c1-13-12-23(6-5-18(13,3)25)16(24)15-11-19-17(20-14(15)2)22-9-7-21(4)8-10-22/h11,13,25H,5-10,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyKOVKLSMRSHZKCZ-ACJLOTCBSA-N
XLogP0.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
(3S*,4R*)-3-ethyl-4-methyl-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}piperidin-4-ol
CID 56749140
[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*,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 [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 72870894) is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1CC[C@](C)(O)[C@H](C)C1.
What is the InChIKey of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is KOVKLSMRSHZKCZ-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13-12-23(6-5-18(13,3)25)16(24)15-11-19-17(20-14(15)2)22-9-7-21(4)8-10-22/h11,13,25H,5-10,12H2,1-4H3/t13-,18+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 347.46 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72870894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).