7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

C25H26BrClN4O2 — CID 135165551

IUPAC7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)C1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(Br)c(Cl)cc23)[C@@H](C)N1
InChIInChI=1S/C25H26BrClN4O2/c1-5-23(32)20-10-11-30(15(4)28-20)24-17-12-19(27)18(26)13-22(17)31(25(33)29-24)21-9-7-6-8-16(21)14(2)3/h5-9,12-15,20,28H,1,10-11H2,2-4H3/t15-,20?/m0/s1
InChIKeyXYKVCGPGNDVWOQ-OOJLDXBWSA-N
MW529.87 g/mol
LogP5.19
Rot. Bonds5

About 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 135165551) has the molecular formula C25H26BrClN4O2 and a molecular weight of 529.87 g/mol. Its IUPAC name is 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID135165551
Molecular FormulaC25H26BrClN4O2
Molecular Weight529.87 g/mol
Exact Mass528.09
IUPAC Name7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)C1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(Br)c(Cl)cc23)[C@@H](C)N1
InChIInChI=1S/C25H26BrClN4O2/c1-5-23(32)20-10-11-30(15(4)28-20)24-17-12-19(27)18(26)13-22(17)31(25(33)29-24)21-9-7-6-8-16(21)14(2)3/h5-9,12-15,20,28H,1,10-11H2,2-4H3/t15-,20?/m0/s1
InChIKeyXYKVCGPGNDVWOQ-OOJLDXBWSA-N
XLogP5.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 135165551) is 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is C=CC(=O)C1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(Br)c(Cl)cc23)[C@@H](C)N1.
What is the InChIKey of 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is XYKVCGPGNDVWOQ-OOJLDXBWSA-N. The full InChI is InChI=1S/C25H26BrClN4O2/c1-5-23(32)20-10-11-30(15(4)28-20)24-17-12-19(27)18(26)13-22(17)31(25(33)29-24)21-9-7-6-8-16(21)14(2)3/h5-9,12-15,20,28H,1,10-11H2,2-4H3/t15-,20?/m0/s1.
What are the key properties of 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 529.87 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoyl-1,3-diazinan-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 135165551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).