1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea

C21H28N6O2 — CID 75463875

IUPAC1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea
SMILESCCNC(=O)NC(C)(C)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H28N6O2/c1-4-22-20(29)25-21(2,3)19(28)27-14-12-26(13-15-27)17-10-11-23-18(24-17)16-8-6-5-7-9-16/h5-11H,4,12-15H2,1-3H3,(H2,22,25,29)
InChIKeyXMMXGPNLHQDAIZ-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.89
Rot. Bonds5

About 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea

1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea (PubChem CID 75463875) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea
PubChem CID75463875
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea
SMILESCCNC(=O)NC(C)(C)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H28N6O2/c1-4-22-20(29)25-21(2,3)19(28)27-14-12-26(13-15-27)17-10-11-23-18(24-17)16-8-6-5-7-9-16/h5-11H,4,12-15H2,1-3H3,(H2,22,25,29)
InChIKeyXMMXGPNLHQDAIZ-UHFFFAOYSA-N
XLogP1.89
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
5-oxo-5-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-N-propylpentanamide
CID 75463637
2-(N-ethylanilino)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537209
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide
CID 126803903
[4-[ethyl(methyl)amino]phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537250
2-(ethylamino)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 62832845
[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537305
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea?
The IUPAC name of 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea (CID 75463875) is 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea is CCNC(=O)NC(C)(C)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea?
The InChIKey is XMMXGPNLHQDAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-4-22-20(29)25-21(2,3)19(28)27-14-12-26(13-15-27)17-10-11-23-18(24-17)16-8-6-5-7-9-16/h5-11H,4,12-15H2,1-3H3,(H2,22,25,29).
What are the key properties of 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea?
1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea has a molecular weight of 396.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea is sourced from PubChem (CID 75463875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).