(4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

C19H16BrN5O4 — CID 74223711

IUPAC(4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIInChI=1S/C19H16BrN5O4/c1-28-16-7-13-12(6-14(16)24-18(26)15-8-29-19(27)25-15)17(22-9-21-13)23-11-4-2-3-10(20)5-11/h2-7,9,15H,8H2,1H3,(H,24,26)(H,25,27)(H,21,22,23)/t15-/m0/s1
InChIKeyAPEBZRPPOOOJJN-HNNXBMFYSA-N
MW458.27 g/mol
LogP3.19
Rot. Bonds5

About (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 74223711) has the molecular formula C19H16BrN5O4 and a molecular weight of 458.27 g/mol. Its IUPAC name is (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID74223711
Molecular FormulaC19H16BrN5O4
Molecular Weight458.27 g/mol
Exact Mass457.04
IUPAC Name(4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIInChI=1S/C19H16BrN5O4/c1-28-16-7-13-12(6-14(16)24-18(26)15-8-29-19(27)25-15)17(22-9-21-13)23-11-4-2-3-10(20)5-11/h2-7,9,15H,8H2,1H3,(H,24,26)(H,25,27)(H,21,22,23)/t15-/m0/s1
InChIKeyAPEBZRPPOOOJJN-HNNXBMFYSA-N
XLogP3.19
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 74223711) is (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1.
What is the InChIKey of (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is APEBZRPPOOOJJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16BrN5O4/c1-28-16-7-13-12(6-14(16)24-18(26)15-8-29-19(27)25-15)17(22-9-21-13)23-11-4-2-3-10(20)5-11/h2-7,9,15H,8H2,1H3,(H,24,26)(H,25,27)(H,21,22,23)/t15-/m0/s1.
What are the key properties of (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 458.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 74223711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).