ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate

C21H22N4O4 — CID 13302089

IUPACethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c3cc(NC(=O)C4CCCCC4)ccc3ncn2c1=O
InChIInChI=1S/C21H22N4O4/c1-2-29-21(28)16-11-22-18-15-10-14(24-19(26)13-6-4-3-5-7-13)8-9-17(15)23-12-25(18)20(16)27/h8-13H,2-7H2,1H3,(H,24,26)
InChIKeyCWTXIBGKXMENRA-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.94
Rot. Bonds4

About ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate

ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate (PubChem CID 13302089) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
PubChem CID13302089
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c3cc(NC(=O)C4CCCCC4)ccc3ncn2c1=O
InChIInChI=1S/C21H22N4O4/c1-2-29-21(28)16-11-22-18-15-10-14(24-19(26)13-6-4-3-5-7-13)8-9-17(15)23-12-25(18)20(16)27/h8-13H,2-7H2,1H3,(H,24,26)
InChIKeyCWTXIBGKXMENRA-UHFFFAOYSA-N
XLogP2.94
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060557
ethyl 10-butyl-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060540
methyl 10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060552
ethyl 5-(cyclohexanecarbonylamino)-1-(3-methylbenzoyl)indazole-3-carboxylate
CID 71818963
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl 4-[4-(phenylcarbamoyl)piperidin-1-yl]quinoline-3-carboxylate
CID 49428479
ethyl 4-(cyclohexylamino)-6-ethoxyquinoline-3-carboxylate
CID 696570
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
3-O-ethyl 1-O-methyl 5-(cyclohexanecarbonylamino)pyrazole-1,3-dicarboxylate
CID 25057248
ethyl 2-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]amino]benzoate
CID 113022585
N-[6-(butanoylamino)-3-pyridinyl]cyclohexanecarboxamide
CID 1452761
ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 15415707

Frequently Asked Questions

What is the IUPAC name of ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate?
The IUPAC name of ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate (CID 13302089) is ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate is CCOC(=O)c1cnc2c3cc(NC(=O)C4CCCCC4)ccc3ncn2c1=O.
What is the InChIKey of ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate?
The InChIKey is CWTXIBGKXMENRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-2-29-21(28)16-11-22-18-15-10-14(24-19(26)13-6-4-3-5-7-13)8-9-17(15)23-12-25(18)20(16)27/h8-13H,2-7H2,1H3,(H,24,26).
What are the key properties of ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate?
ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(cyclohexanecarbonylamino)-4-oxopyrimido[1,2-c]quinazoline-3-carboxylate is sourced from PubChem (CID 13302089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).