1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C16H20N4O3 — CID 97352945

IUPAC1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCn1c(CNC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C16H20N4O3/c1-20-14(19-13-7-3-2-6-12(13)15(20)21)10-18-16(22)17-9-11-5-4-8-23-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyXBMGRXYITPESLX-NSHDSACASA-N
MW316.36 g/mol
LogP0.91
Rot. Bonds4

About 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 97352945) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID97352945
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCn1c(CNC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C16H20N4O3/c1-20-14(19-13-7-3-2-6-12(13)15(20)21)10-18-16(22)17-9-11-5-4-8-23-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyXBMGRXYITPESLX-NSHDSACASA-N
XLogP0.91
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

3-(2-methyl-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 36994619
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]cyclohexanecarboxamide
CID 110351985
1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 94148320
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]pyridine-4-carboxamide
CID 84513157
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
1-(oxolan-2-ylmethyl)-3-[2-(2-phenylbenzimidazol-1-yl)ethyl]urea
CID 46287181
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570
4-oxo-N-(oxolan-2-ylmethyl)-3H-quinazoline-2-carboxamide
CID 135629187

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 97352945) is 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is Cn1c(CNC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O.
What is the InChIKey of 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is XBMGRXYITPESLX-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3/c1-20-14(19-13-7-3-2-6-12(13)15(20)21)10-18-16(22)17-9-11-5-4-8-23-11/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,17,18,22)/t11-/m0/s1.
What are the key properties of 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 316.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97352945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).