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

C17H22N4O3 — CID 118710733

IUPAC(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIInChI=1S/C17H22N4O3/c1-3-4-8-18-17(23)24-12-6-7-14-13(11-12)15(22)21-10-5-9-20(2)16(21)19-14/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,23)
InChIKeyXKYMEYUPFFNUPW-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.12
Rot. Bonds4

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

(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate (PubChem CID 118710733) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate.

Molecular Properties

Compound Name(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate
PubChem CID118710733
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIInChI=1S/C17H22N4O3/c1-3-4-8-18-17(23)24-12-6-7-14-13(11-12)15(22)21-10-5-9-20(2)16(21)19-14/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,23)
InChIKeyXKYMEYUPFFNUPW-UHFFFAOYSA-N
XLogP2.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.12
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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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-butylcarbamate?
The IUPAC name of (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate (CID 118710733) is (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate.
What is the SMILES notation for (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate?
The canonical SMILES for (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate is CCCCNC(=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-butylcarbamate?
The InChIKey is XKYMEYUPFFNUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-4-8-18-17(23)24-12-6-7-14-13(11-12)15(22)21-10-5-9-20(2)16(21)19-14/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,23).
What are the key properties of (1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate?
(1-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b]quinazolin-8-yl) N-butylcarbamate has a molecular weight of 330.39 g/mol, XLogP of 2.12, 4 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-butylcarbamate is sourced from PubChem (CID 118710733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).