[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone

C27H20BrN5O2 — CID 123387389

IUPAC[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2ccccc2Br)C1C(=O)n1ccc2ccccc21
InChIInChI=1S/C27H20BrN5O2/c1-16-23(25(34)33-15-14-17-8-2-6-12-21(17)33)24(18-9-3-4-10-19(18)28)31-26(29-16)32-27-30-20-11-5-7-13-22(20)35-27/h2-15,23-24H,1H3,(H,30,31,32)
InChIKeyXEIPICKNFHVKOA-UHFFFAOYSA-N
MW526.39 g/mol
LogP6.49
Rot. Bonds3

About [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone

[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone (PubChem CID 123387389) has the molecular formula C27H20BrN5O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone
PubChem CID123387389
Molecular FormulaC27H20BrN5O2
Molecular Weight526.39 g/mol
Exact Mass525.08
IUPAC Name[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2ccccc2Br)C1C(=O)n1ccc2ccccc21
InChIInChI=1S/C27H20BrN5O2/c1-16-23(25(34)33-15-14-17-8-2-6-12-21(17)33)24(18-9-3-4-10-19(18)28)31-26(29-16)32-27-30-20-11-5-7-13-22(20)35-27/h2-15,23-24H,1H3,(H,30,31,32)
InChIKeyXEIPICKNFHVKOA-UHFFFAOYSA-N
XLogP6.49
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.39
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one
CID 123703297
2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-N,N,6-trimethyl-1,3-diazinane-5-carboxamide
CID 89473426
[(E)-2-methylbut-1-enyl] N-[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]-N'-methylcarbamimidothioate
CID 156899066
2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898866
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926031
N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
CID 79106270
(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-methylphenyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 7368974
2-(1,3-benzoxazol-2-ylamino)-1-(4-carbamoylphenyl)-4-(2-chlorophenyl)-6-methyl-4H-pyrimidine-5-carboxamide
CID 156898962
N-(6-bromoquinazolin-2-yl)-1,3-benzoxazol-2-amine
CID 58829313
2-(1,3-benzoxazol-2-ylamino)-1-methylquinazolin-4-one
CID 920400
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-pyridin-3-yl-1,4-dihydropyrimidine-5-carboxamide
CID 4887666
2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4973038

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone (CID 123387389) is [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone is CC1=NC(Nc2nc3ccccc3o2)=NC(c2ccccc2Br)C1C(=O)n1ccc2ccccc21.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone?
The InChIKey is XEIPICKNFHVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN5O2/c1-16-23(25(34)33-15-14-17-8-2-6-12-21(17)33)24(18-9-3-4-10-19(18)28)31-26(29-16)32-27-30-20-11-5-7-13-22(20)35-27/h2-15,23-24H,1H3,(H,30,31,32).
What are the key properties of [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone?
[2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone has a molecular weight of 526.39 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylamino)-4-(2-bromophenyl)-6-methyl-4,5-dihydropyrimidin-5-yl]-indol-1-ylmethanone is sourced from PubChem (CID 123387389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).