[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

C21H23N5O6 — CID 55498142

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OC(C)C(=O)Nc3ncccn3)c(=O)c2cc1OC
InChIInChI=1S/C21H23N5O6/c1-13(19(28)25-21-22-7-5-8-23-21)32-18(27)6-4-9-26-12-24-15-11-17(31-3)16(30-2)10-14(15)20(26)29/h5,7-8,10-13H,4,6,9H2,1-3H3,(H,22,23,25,28)
InChIKeyRRZWSSCWNKFJDQ-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.55
Rot. Bonds9

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (PubChem CID 55498142) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
PubChem CID55498142
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OC(C)C(=O)Nc3ncccn3)c(=O)c2cc1OC
InChIInChI=1S/C21H23N5O6/c1-13(19(28)25-21-22-7-5-8-23-21)32-18(27)6-4-9-26-12-24-15-11-17(31-3)16(30-2)10-14(15)20(26)29/h5,7-8,10-13H,4,6,9H2,1-3H3,(H,22,23,25,28)
InChIKeyRRZWSSCWNKFJDQ-UHFFFAOYSA-N
XLogP1.55
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate with MolForge

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471462
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)butanamide
CID 46657700
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 46661338
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 51476992
2-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl-propan-2-ylamino]acetic acid
CID 120581059
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2-diphenylethyl)butanamide
CID 46461895
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)propanamide
CID 45493274
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471286
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55456037
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[3-[(2-methoxyacetyl)amino]phenyl]butanamide
CID 55566505

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (CID 55498142) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is COc1cc2ncn(CCCC(=O)OC(C)C(=O)Nc3ncccn3)c(=O)c2cc1OC.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is RRZWSSCWNKFJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-13(19(28)25-21-22-7-5-8-23-21)32-18(27)6-4-9-26-12-24-15-11-17(31-3)16(30-2)10-14(15)20(26)29/h5,7-8,10-13H,4,6,9H2,1-3H3,(H,22,23,25,28).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 441.44 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 55498142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).