3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one

C21H27N5O2 — CID 46998864

IUPAC3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(C(=O)c3cnc(NC(C)C)nc3)C(C)C2=O)c1
InChIInChI=1S/C21H27N5O2/c1-14(2)24-21-22-11-18(12-23-21)20(28)26-9-8-25(19(27)16(26)4)13-17-7-5-6-15(3)10-17/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,22,23,24)
InChIKeyBZULHOFUITVARP-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.48
Rot. Bonds5

About 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one

3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one (PubChem CID 46998864) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one
PubChem CID46998864
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(C(=O)c3cnc(NC(C)C)nc3)C(C)C2=O)c1
InChIInChI=1S/C21H27N5O2/c1-14(2)24-21-22-11-18(12-23-21)20(28)26-9-8-25(19(27)16(26)4)13-17-7-5-6-15(3)10-17/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,22,23,24)
InChIKeyBZULHOFUITVARP-UHFFFAOYSA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 119065622
(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126428979
4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
CID 154891465
(2R)-N-(2,3-difluorophenyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 125174412
5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 124753780
3-[(2R)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]-N-pyridin-3-ylpropanamide
CID 124749511
methyl 2-[3-methyl-2-oxo-4-(2-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetate
CID 50948903
N-[(3-methylphenyl)methyl]-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109255805
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
N-cyclopentyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]acetamide
CID 3575531
3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one
CID 70710666
[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 56867801

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one?
The IUPAC name of 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one (CID 46998864) is 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one?
The canonical SMILES for 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one is Cc1cccc(CN2CCN(C(=O)c3cnc(NC(C)C)nc3)C(C)C2=O)c1.
What is the InChIKey of 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one?
The InChIKey is BZULHOFUITVARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14(2)24-21-22-11-18(12-23-21)20(28)26-9-8-25(19(27)16(26)4)13-17-7-5-6-15(3)10-17/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,22,23,24).
What are the key properties of 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one?
3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one has a molecular weight of 381.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]piperazin-2-one is sourced from PubChem (CID 46998864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).