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

C20H28N4O3 — CID 118710734

IUPAC(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIInChI=1S/C20H28N4O3/c1-3-4-5-6-7-11-21-20(26)27-15-9-10-17-16(14-15)18(25)24-13-8-12-23(2)19(24)22-17/h9-10,14H,3-8,11-13H2,1-2H3,(H,21,26)
InChIKeyKTFMUWDMOOIEGY-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.30
Rot. Bonds7

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

(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate (PubChem CID 118710734) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate.

Molecular Properties

Compound Name(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
PubChem CID118710734
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIInChI=1S/C20H28N4O3/c1-3-4-5-6-7-11-21-20(26)27-15-9-10-17-16(14-15)18(25)24-13-8-12-23(2)19(24)22-17/h9-10,14H,3-8,11-13H2,1-2H3,(H,21,26)
InChIKeyKTFMUWDMOOIEGY-UHFFFAOYSA-N
XLogP3.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-({2-[(3R)-3-aminopiperidin-1-yl]-6-methoxy-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 16658103
2-({2-[(3R)-3-aminopiperidin-1-yl]-7-fluoro-6-methoxy-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 16658104
6-Methoxy-2-methylquinazolin-4-ol
CID 135449497
6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 23631117
6-methoxy-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136379629
3-Benzyl-2-(3-methoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone
CID 563542
N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-2-(methylamino)benzamide
CID 11352352
N-(3-methoxybenzyl)-3-[4-oxo-3(4H)-quinazolinyl]propanamide
CID 16031787
[6-oxo-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl] N-(3-methoxyphenyl)carbamate
CID 101903034
[6-oxo-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl] N-(4-propan-2-ylphenyl)carbamate
CID 101903035
[6-oxo-1-(3-piperidin-1-ylpropyl)-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl] N-heptylcarbamate
CID 101903036
(11-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
CID 101903037

Frequently Asked Questions

What is the IUPAC name of (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The IUPAC name of (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate (CID 118710734) is (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate.
What is the SMILES notation for (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The canonical SMILES for (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C.
What is the InChIKey of (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The InChIKey is KTFMUWDMOOIEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-4-5-6-7-11-21-20(26)27-15-9-10-17-16(14-15)18(25)24-13-8-12-23(2)19(24)22-17/h9-10,14H,3-8,11-13H2,1-2H3,(H,21,26).
What are the key properties of (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate has a molecular weight of 372.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate is sourced from PubChem (CID 118710734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).