1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea

C21H22N4O4 — CID 41410358

IUPAC1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1c2ccccc2nc(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H22N4O4/c1-28-18-11-5-4-10-17(18)22-20(26)24-19-15-8-2-3-9-16(15)23-21(27)25(19)13-14-7-6-12-29-14/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,24,26)/t14-/m0/s1
InChIKeyCNIOOLXXUXCAIZ-AWEZNQCLSA-N
MW394.43 g/mol
LogP3.23
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea

1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea (PubChem CID 41410358) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
PubChem CID41410358
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1c2ccccc2nc(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C21H22N4O4/c1-28-18-11-5-4-10-17(18)22-20(26)24-19-15-8-2-3-9-16(15)23-21(27)25(19)13-14-7-6-12-29-14/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,24,26)/t14-/m0/s1
InChIKeyCNIOOLXXUXCAIZ-AWEZNQCLSA-N
XLogP3.23
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea
CID 18584986
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
(2R)-N-(2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2649728
1-(2-methoxyphenyl)-3-[3-[(3-methoxyphenyl)methyl]-2-oxoquinazolin-4-yl]urea
CID 18585023
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2650525
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
4-amino-N-(2-methoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 27451372
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea (CID 41410358) is 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea is COc1ccccc1NC(=O)Nc1c2ccccc2nc(=O)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea?
The InChIKey is CNIOOLXXUXCAIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-18-11-5-4-10-17(18)22-20(26)24-19-15-8-2-3-9-16(15)23-21(27)25(19)13-14-7-6-12-29-14/h2-5,8-11,14H,6-7,12-13H2,1H3,(H2,22,24,26)/t14-/m0/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea?
1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea has a molecular weight of 394.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea is sourced from PubChem (CID 41410358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).