propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate

C22H20N4O3 — CID 23767985

IUPACpropan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
SMILESCc1cn2c(=O)c3ccccc3nc2nc1Nc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C22H20N4O3/c1-13(2)29-21(28)16-9-5-7-11-18(16)23-19-14(3)12-26-20(27)15-8-4-6-10-17(15)24-22(26)25-19/h4-13H,1-3H3,(H,23,24,25)
InChIKeyBKNOJYFDGGJDJK-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.86
Rot. Bonds4

About propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate

propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate (PubChem CID 23767985) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
PubChem CID23767985
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namepropan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
SMILESCc1cn2c(=O)c3ccccc3nc2nc1Nc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C22H20N4O3/c1-13(2)29-21(28)16-9-5-7-11-18(16)23-19-14(3)12-26-20(27)15-8-4-6-10-17(15)24-22(26)25-19/h4-13H,1-3H3,(H,23,24,25)
InChIKeyBKNOJYFDGGJDJK-UHFFFAOYSA-N
XLogP3.86
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]-N-phenylbenzamide chloride
CID 21235885
methyl 2-[(6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate
CID 876457
N-benzyl-2-[(3-bromo-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzamide
CID 3807063
propan-2-yl 2-(4-methoxyanilino)benzoate
CID 54153670
N-methyl-2-[(6-oxopyrimido[2,1-b]quinazolin-1-ium-2-yl)amino]benzamide
CID 135513509
2-[(2-methyl-4-oxoquinazolin-3-yl)amino]benzoic acid
CID 849797
methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2489407
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-1-carboxamide
CID 42711742
1-ethyl-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(2-methylphenyl)urea
CID 42712646
2-methyl-3-(2-methylbenzoyl)quinazolin-4-one
CID 69343372
2-methoxy-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 19826341
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
The IUPAC name of propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate (CID 23767985) is propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
The canonical SMILES for propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate is Cc1cn2c(=O)c3ccccc3nc2nc1Nc1ccccc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
The InChIKey is BKNOJYFDGGJDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13(2)29-21(28)16-9-5-7-11-18(16)23-19-14(3)12-26-20(27)15-8-4-6-10-17(15)24-22(26)25-19/h4-13H,1-3H3,(H,23,24,25).
What are the key properties of propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate?
propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-methyl-6-oxopyrimido[2,1-b]quinazolin-2-yl)amino]benzoate is sourced from PubChem (CID 23767985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).