[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

C20H32N4O2 — CID 97152529

IUPAC[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCOCCC[C@@H]1CCCN(C(=O)c2cnc(N3CCCCC3)nc2C)C1
InChIInChI=1S/C20H32N4O2/c1-16-18(14-21-20(22-16)23-10-4-3-5-11-23)19(25)24-12-6-8-17(15-24)9-7-13-26-2/h14,17H,3-13,15H2,1-2H3/t17-/m0/s1
InChIKeyGSVGHHNUVDOVLC-KRWDZBQOSA-N
MW360.50 g/mol
LogP3.05
Rot. Bonds6

About [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 97152529) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
PubChem CID97152529
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCOCCC[C@@H]1CCCN(C(=O)c2cnc(N3CCCCC3)nc2C)C1
InChIInChI=1S/C20H32N4O2/c1-16-18(14-21-20(22-16)23-10-4-3-5-11-23)19(25)24-12-6-8-17(15-24)9-7-13-26-2/h14,17H,3-13,15H2,1-2H3/t17-/m0/s1
InChIKeyGSVGHHNUVDOVLC-KRWDZBQOSA-N
XLogP3.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
CID 97137870
(5-fluoro-2-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 96572024
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 126446397
(6-chloro-2-methylquinolin-4-yl)-[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97138571
[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 133132123
azepan-1-yl-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959621
(3S,4S)-4-cyclopropyl-1-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72869164
(2-methoxy-6-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97117578
(2-chloro-5-pyrazol-1-ylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97134012
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 72862751
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
2-methoxy-1-[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110248077

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (CID 97152529) is [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is COCCC[C@@H]1CCCN(C(=O)c2cnc(N3CCCCC3)nc2C)C1.
What is the InChIKey of [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The InChIKey is GSVGHHNUVDOVLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-16-18(14-21-20(22-16)23-10-4-3-5-11-23)19(25)24-12-6-8-17(15-24)9-7-13-26-2/h14,17H,3-13,15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 360.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 97152529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).