4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol

C22H24BrN5O3 — CID 167157945

IUPAC4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
SMILES[H]/N=C(\CO)c1ccc(Nc2ncc3ccc(Br)c(OC4CCC(O)CC4)c3n2)cc1N
InChIInChI=1S/C22H24BrN5O3/c23-17-8-1-12-10-26-22(27-13-2-7-16(18(24)9-13)19(25)11-29)28-20(12)21(17)31-15-5-3-14(30)4-6-15/h1-2,7-10,14-15,25,29-30H,3-6,11,24H2,(H,26,27,28)/b25-19+
InChIKeyHJZZRWODMRFDIZ-NCELDCMTSA-N
MW486.37 g/mol
LogP3.76
Rot. Bonds6

About 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol

4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol (PubChem CID 167157945) has the molecular formula C22H24BrN5O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
PubChem CID167157945
Molecular FormulaC22H24BrN5O3
Molecular Weight486.37 g/mol
Exact Mass485.11
IUPAC Name4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
SMILES[H]/N=C(\CO)c1ccc(Nc2ncc3ccc(Br)c(OC4CCC(O)CC4)c3n2)cc1N
InChIInChI=1S/C22H24BrN5O3/c23-17-8-1-12-10-26-22(27-13-2-7-16(18(24)9-13)19(25)11-29)28-20(12)21(17)31-15-5-3-14(30)4-6-15/h1-2,7-10,14-15,25,29-30H,3-6,11,24H2,(H,26,27,28)/b25-19+
InChIKeyHJZZRWODMRFDIZ-NCELDCMTSA-N
XLogP3.76
TPSA137.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
The IUPAC name of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol (CID 167157945) is 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
The canonical SMILES for 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol is [H]/N=C(\CO)c1ccc(Nc2ncc3ccc(Br)c(OC4CCC(O)CC4)c3n2)cc1N.
What is the InChIKey of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
The InChIKey is HJZZRWODMRFDIZ-NCELDCMTSA-N. The full InChI is InChI=1S/C22H24BrN5O3/c23-17-8-1-12-10-26-22(27-13-2-7-16(18(24)9-13)19(25)11-29)28-20(12)21(17)31-15-5-3-14(30)4-6-15/h1-2,7-10,14-15,25,29-30H,3-6,11,24H2,(H,26,27,28)/b25-19+.
What are the key properties of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol?
4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol has a molecular weight of 486.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 167157945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).