2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one

C27H27ClN4O3 — CID 123770263

IUPAC2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
SMILESCc1ccc(Cc2[nH]c(-c3nc4n(c(=O)c3OCc3ccccc3)CCOC4(C)C)nc2Cl)cc1
InChIInChI=1S/C27H27ClN4O3/c1-17-9-11-18(12-10-17)15-20-23(28)31-24(29-20)21-22(34-16-19-7-5-4-6-8-19)25(33)32-13-14-35-27(2,3)26(32)30-21/h4-12H,13-16H2,1-3H3,(H,29,31)
InChIKeyJAVMUOGDKDMPBE-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.03
Rot. Bonds6

About 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one

2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one (PubChem CID 123770263) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
PubChem CID123770263
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
SMILESCc1ccc(Cc2[nH]c(-c3nc4n(c(=O)c3OCc3ccccc3)CCOC4(C)C)nc2Cl)cc1
InChIInChI=1S/C27H27ClN4O3/c1-17-9-11-18(12-10-17)15-20-23(28)31-24(29-20)21-22(34-16-19-7-5-4-6-8-19)25(33)32-13-14-35-27(2,3)26(32)30-21/h4-12H,13-16H2,1-3H3,(H,29,31)
InChIKeyJAVMUOGDKDMPBE-UHFFFAOYSA-N
XLogP5.03
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one with MolForge

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Related Compounds

2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
CID 156012185
9-bromo-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58147998
3-(Benzyloxy)-2-(4-chloro-5-(4-fluorobenzyl)-1H-imidazol-2-yl)-9,9-dimethyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4(9H)-one
CID 58458901
2-[4-Chloro-5-[(4-fluorophenyl)methyl]-1-methylimidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
CID 58458924
3-Benzyloxy-2-[5-(3-chloro-4-fluoro-benzyl)-1H-imidazol-2-yl]-9-(3-methyl-2-oxo-imidazolidin-1-yl)-7-morpholin-4-yl-pyrido[1,2-a]pyrimidin-4-one
CID 66953086
2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 66953323
7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 66953406
7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-(3-methyl-2-oxoimidazolidin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 66953437
[4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamic acid
CID 67960485
benzyl N-[5-butoxy-4-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
CID 67965988
3-butoxy-2-[4-chloro-5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one
CID 68219083
2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-methyl-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 91077628

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
The IUPAC name of 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one (CID 123770263) is 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one is Cc1ccc(Cc2[nH]c(-c3nc4n(c(=O)c3OCc3ccccc3)CCOC4(C)C)nc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
The InChIKey is JAVMUOGDKDMPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-17-9-11-18(12-10-17)15-20-23(28)31-24(29-20)21-22(34-16-19-7-5-4-6-8-19)25(33)32-13-14-35-27(2,3)26(32)30-21/h4-12H,13-16H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one?
2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one has a molecular weight of 490.99 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]-9,9-dimethyl-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 123770263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).