[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone

C21H27N5O — CID 56915918

IUPAC[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(-c2ncc(CN3CCNC(C(=O)N4CCCC4)C3)cn2)c1
InChIInChI=1S/C21H27N5O/c1-16-5-4-6-18(11-16)20-23-12-17(13-24-20)14-25-10-7-22-19(15-25)21(27)26-8-2-3-9-26/h4-6,11-13,19,22H,2-3,7-10,14-15H2,1H3
InChIKeySRBDNJVNVWHFLH-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.85
Rot. Bonds4

About [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone

[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56915918) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID56915918
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(-c2ncc(CN3CCNC(C(=O)N4CCCC4)C3)cn2)c1
InChIInChI=1S/C21H27N5O/c1-16-5-4-6-18(11-16)20-23-12-17(13-24-20)14-25-10-7-22-19(15-25)21(27)26-8-2-3-9-26/h4-6,11-13,19,22H,2-3,7-10,14-15H2,1H3
InChIKeySRBDNJVNVWHFLH-UHFFFAOYSA-N
XLogP1.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 56882656
(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163311348
5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 99939084
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 77090077
[4-[ethyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42821172
1-[1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrrolidin-2-one
CID 74239581
(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572853
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670917
[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43929878
N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
CID 45253222
(4-methylpiperazin-1-yl)-[(2R)-4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 95708990
(4-methylpiperazin-1-yl)-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 56884568

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone (CID 56915918) is [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone is Cc1cccc(-c2ncc(CN3CCNC(C(=O)N4CCCC4)C3)cn2)c1.
What is the InChIKey of [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SRBDNJVNVWHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-16-5-4-6-18(11-16)20-23-12-17(13-24-20)14-25-10-7-22-19(15-25)21(27)26-8-2-3-9-26/h4-6,11-13,19,22H,2-3,7-10,14-15H2,1H3.
What are the key properties of [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone?
[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 365.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56915918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).