(1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate

C26H32N4O3 — CID 118710738

IUPAC(1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1
InChIInChI=1S/C26H32N4O3/c1-2-3-4-5-9-15-27-26(32)33-21-13-14-23-22(18-21)24(31)30-17-10-16-29(25(30)28-23)19-20-11-7-6-8-12-20/h6-8,11-14,18H,2-5,9-10,15-17,19H2,1H3,(H,27,32)
InChIKeyULAYCSDZXUIYAF-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.87
Rot. Bonds9

About (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate

(1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate (PubChem CID 118710738) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate.

Molecular Properties

Compound Name(1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
PubChem CID118710738
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1
InChIInChI=1S/C26H32N4O3/c1-2-3-4-5-9-15-27-26(32)33-21-13-14-23-22(18-21)24(31)30-17-10-16-29(25(30)28-23)19-20-11-7-6-8-12-20/h6-8,11-14,18H,2-5,9-10,15-17,19H2,1H3,(H,27,32)
InChIKeyULAYCSDZXUIYAF-UHFFFAOYSA-N
XLogP4.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate 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

quinolin-6-yl N-hexylcarbamate
CID 11587138
(1-benzyl-2,3-dihydroindol-5-yl) N-propylcarbamate
CID 46865060
dibenzofuran-2-yl N-hexylcarbamate
CID 15229767
[4-(dimethylamino)-3-phenylphenyl] N-hexylcarbamate
CID 146404459
9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3843706
(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate
CID 118710747
2-[[2-(6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-1-yl)acetyl]amino]ethyl nitrate
CID 11824204
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate
CID 175923048
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
CID 127043880

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The IUPAC name of (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate (CID 118710738) is (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate.
What is the SMILES notation for (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The canonical SMILES for (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1.
What is the InChIKey of (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The InChIKey is ULAYCSDZXUIYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-3-4-5-9-15-27-26(32)33-21-13-14-23-22(18-21)24(31)30-17-10-16-29(25(30)28-23)19-20-11-7-6-8-12-20/h6-8,11-14,18H,2-5,9-10,15-17,19H2,1H3,(H,27,32).
What are the key properties of (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
(1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate has a molecular weight of 448.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate is sourced from PubChem (CID 118710738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).