6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one

C26H27N3O — CID 45141173

IUPAC6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
SMILESC#CCN(CC#C)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIInChI=1S/C26H27N3O/c1-7-15-28(16-8-2)22-13-14-24-23(17-22)25(27-26(30)29(24)19(5)6)21-11-9-20(10-12-21)18(3)4/h1-2,9-14,17-19H,15-16H2,3-6H3
InChIKeyLDTKJMBKBTVMFK-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.84
Rot. Bonds6

About 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one

6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 45141173) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
PubChem CID45141173
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
SMILESC#CCN(CC#C)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
InChIInChI=1S/C26H27N3O/c1-7-15-28(16-8-2)22-13-14-24-23(17-22)25(27-26(30)29(24)19(5)6)21-11-9-20(10-12-21)18(3)4/h1-2,9-14,17-19H,15-16H2,3-6H3
InChIKeyLDTKJMBKBTVMFK-UHFFFAOYSA-N
XLogP4.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Proquazone
CID 31508
Fluproquazone
CID 38503
6-Allylamino-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 11451283
6-(Ethylamino)-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 45140971
6-Diethylamino-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 45140972
2(1H)-Quinazolinone, 1-(1-methylethyl)-4-[4-(1-methylethyl)phenyl]-6-(2-propyn-1-ylamino)-
CID 45141172
6-(Allyl-methyl-amino)-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 45141171
6-(Propylamino)-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 45140973
6-Dipropylamino-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 45140974
6-(Benzylylamino)-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 45141174
Quinazolin-2-one,1-ME-4-phenyl
CID 10561790
7-isopropyl-4-(methylamino)-1-phenyl-quinazolin-2(1H)-one
CID 151489154

Frequently Asked Questions

What is the IUPAC name of 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one (CID 45141173) is 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one is C#CCN(CC#C)c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C.
What is the InChIKey of 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is LDTKJMBKBTVMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-7-15-28(16-8-2)22-13-14-24-23(17-22)25(27-26(30)29(24)19(5)6)21-11-9-20(10-12-21)18(3)4/h1-2,9-14,17-19H,15-16H2,3-6H3.
What are the key properties of 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 397.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(prop-2-ynyl)amino]-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 45141173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).