(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate

C20H30N4O2 — CID 118710748

IUPAC(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIInChI=1S/C20H30N4O2/c1-3-4-5-6-7-11-21-20(25)26-17-9-10-18-16(14-17)15-24-13-8-12-23(2)19(24)22-18/h9-10,14H,3-8,11-13,15H2,1-2H3,(H,21,25)
InChIKeyQPNRBRHJXWGYRU-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.88
Rot. Bonds7

About (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate

(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate (PubChem CID 118710748) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate.

Molecular Properties

Compound Name(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
PubChem CID118710748
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIInChI=1S/C20H30N4O2/c1-3-4-5-6-7-11-21-20(25)26-17-9-10-18-16(14-17)15-24-13-8-12-23(2)19(24)22-18/h9-10,14H,3-8,11-13,15H2,1-2H3,(H,21,25)
InChIKeyQPNRBRHJXWGYRU-UHFFFAOYSA-N
XLogP3.88
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The IUPAC name of (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate (CID 118710748) is (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate.
What is the SMILES notation for (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The canonical SMILES for (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2.
What is the InChIKey of (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
The InChIKey is QPNRBRHJXWGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-4-5-6-7-11-21-20(25)26-17-9-10-18-16(14-17)15-24-13-8-12-23(2)19(24)22-18/h9-10,14H,3-8,11-13,15H2,1-2H3,(H,21,25).
What are the key properties of (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate?
(1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate has a molecular weight of 358.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,3,4,6-tetrahydropyrimido[2,1-b]quinazolin-8-yl) N-heptylcarbamate is sourced from PubChem (CID 118710748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).