1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea

C21H22N4O3 — CID 18584986

IUPAC1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea
SMILESCc1cccc(NC(=O)Nc2c3ccccc3nc(=O)n2CC2CCCO2)c1
InChIInChI=1S/C21H22N4O3/c1-14-6-4-7-15(12-14)22-20(26)24-19-17-9-2-3-10-18(17)23-21(27)25(19)13-16-8-5-11-28-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,22,24,26)
InChIKeyONCPLJOJZVKYGL-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.53
Rot. Bonds4

About 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea

1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea (PubChem CID 18584986) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea
PubChem CID18584986
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea
SMILESCc1cccc(NC(=O)Nc2c3ccccc3nc(=O)n2CC2CCCO2)c1
InChIInChI=1S/C21H22N4O3/c1-14-6-4-7-15(12-14)22-20(26)24-19-17-9-2-3-10-18(17)23-21(27)25(19)13-16-8-5-11-28-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,22,24,26)
InChIKeyONCPLJOJZVKYGL-UHFFFAOYSA-N
XLogP3.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-3-[2-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
CID 41410355
1-(2,6-difluorophenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
CID 41410360
1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
CID 41410358
N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41428431
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
N-(3-methylphenyl)-2-[2-oxo-3-(oxolan-2-ylmethyl)-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 25250506
1-(3-methylphenyl)-3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]urea
CID 55678475
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328
1-(3-methylphenyl)-3-(oxolan-2-yl)urea
CID 110706685
N-(2,3-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1176544

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea (CID 18584986) is 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea is Cc1cccc(NC(=O)Nc2c3ccccc3nc(=O)n2CC2CCCO2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea?
The InChIKey is ONCPLJOJZVKYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-6-4-7-15(12-14)22-20(26)24-19-17-9-2-3-10-18(17)23-21(27)25(19)13-16-8-5-11-28-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,22,24,26).
What are the key properties of 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea?
1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea has a molecular weight of 378.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea is sourced from PubChem (CID 18584986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).