N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide

C25H29BrN4OS — CID 44564435

IUPACN-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
InChIInChI=1S/C25H29BrN4OS/c1-4-25(31)29-23-15-20-21(14-18-9-7-10-19(26)13-18)27-17-28-22(20)16-24(23)32-12-8-11-30(5-2)6-3/h4,7,9-10,13,15-17H,1,5-6,8,11-12,14H2,2-3H3,(H,29,31)
InChIKeyANTGDNVDDIVKOM-UHFFFAOYSA-N
MW513.51 g/mol
LogP5.93
Rot. Bonds11

About N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide

N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 44564435) has the molecular formula C25H29BrN4OS and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
PubChem CID44564435
Molecular FormulaC25H29BrN4OS
Molecular Weight513.51 g/mol
Exact Mass512.12
IUPAC NameN-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
InChIInChI=1S/C25H29BrN4OS/c1-4-25(31)29-23-15-20-21(14-18-9-7-10-19(26)13-18)27-17-28-22(20)16-24(23)32-12-8-11-30(5-2)6-3/h4,7,9-10,13,15-17H,1,5-6,8,11-12,14H2,2-3H3,(H,29,31)
InChIKeyANTGDNVDDIVKOM-UHFFFAOYSA-N
XLogP5.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide (CID 44564435) is N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC.
What is the InChIKey of N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is ANTGDNVDDIVKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4OS/c1-4-25(31)29-23-15-20-21(14-18-9-7-10-19(26)13-18)27-17-28-22(20)16-24(23)32-12-8-11-30(5-2)6-3/h4,7,9-10,13,15-17H,1,5-6,8,11-12,14H2,2-3H3,(H,29,31).
What are the key properties of N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide?
N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 513.51 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromophenyl)methyl]-7-[3-(diethylamino)propylsulfanyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).