[4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone

C21H27N5O2 — CID 143256066

IUPAC[4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccnc(N2CC[C@H](N3CCN(C(=O)c4ccc(C)cc4)CC3)C2)n1
InChIInChI=1S/C21H27N5O2/c1-16-3-5-17(6-4-16)20(27)25-13-11-24(12-14-25)18-8-10-26(15-18)21-22-9-7-19(23-21)28-2/h3-7,9,18H,8,10-15H2,1-2H3/t18-/m0/s1
InChIKeyFMEMXXNGUZNRFY-SFHVURJKSA-N
MW381.48 g/mol
LogP1.83
Rot. Bonds4

About [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 143256066) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID143256066
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccnc(N2CC[C@H](N3CCN(C(=O)c4ccc(C)cc4)CC3)C2)n1
InChIInChI=1S/C21H27N5O2/c1-16-3-5-17(6-4-16)20(27)25-13-11-24(12-14-25)18-8-10-26(15-18)21-22-9-7-19(23-21)28-2/h3-7,9,18H,8,10-15H2,1-2H3/t18-/m0/s1
InChIKeyFMEMXXNGUZNRFY-SFHVURJKSA-N
XLogP1.83
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine
CID 24737031
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
N-[1-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 129326453
(3-fluorophenyl)-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 22617927
4-methoxy-2-(3-piperazin-1-ylazetidin-1-yl)pyrimidine
CID 66195619
1-(4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 31968556
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56796895
trans-(1R,2R)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]cyclobutan-1-ol
CID 167811246
4-methoxy-2-[4-(thiolan-3-yl)piperazin-1-yl]pyrimidine
CID 131891424
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 47340436
2-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 55104995

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 143256066) is [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone is COc1ccnc(N2CC[C@H](N3CCN(C(=O)c4ccc(C)cc4)CC3)C2)n1.
What is the InChIKey of [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is FMEMXXNGUZNRFY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16-3-5-17(6-4-16)20(27)25-13-11-24(12-14-25)18-8-10-26(15-18)21-22-9-7-19(23-21)28-2/h3-7,9,18H,8,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 381.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 143256066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).