2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea

C26H29F2N5O4 — CID 176639921

IUPAC2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCOc1cc2c(cc1OC(F)F)CCn1c-2c/c(=N\c2c(C)cc(C)cc2C)n(CCNC(N)=O)c1=O
InChIInChI=1S/C26H29F2N5O4/c1-14-9-15(2)23(16(3)10-14)31-22-13-19-18-12-20(36-4)21(37-24(27)28)11-17(18)5-7-32(19)26(35)33(22)8-6-30-25(29)34/h9-13,24H,5-8H2,1-4H3,(H3,29,30,34)/b31-22+
InChIKeyIUACEGAILLANIR-DFKUXCBWSA-N
MW513.55 g/mol
LogP3.31
Rot. Bonds7

About 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea

2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (PubChem CID 176639921) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.

Molecular Properties

Compound Name2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
PubChem CID176639921
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCOc1cc2c(cc1OC(F)F)CCn1c-2c/c(=N\c2c(C)cc(C)cc2C)n(CCNC(N)=O)c1=O
InChIInChI=1S/C26H29F2N5O4/c1-14-9-15(2)23(16(3)10-14)31-22-13-19-18-12-20(36-4)21(37-24(27)28)11-17(18)5-7-32(19)26(35)33(22)8-6-30-25(29)34/h9-13,24H,5-8H2,1-4H3,(H3,29,30,34)/b31-22+
InChIKeyIUACEGAILLANIR-DFKUXCBWSA-N
XLogP3.31
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The IUPAC name of 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (CID 176639921) is 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.
What is the SMILES notation for 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The canonical SMILES for 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is COc1cc2c(cc1OC(F)F)CCn1c-2c/c(=N\c2c(C)cc(C)cc2C)n(CCNC(N)=O)c1=O.
What is the InChIKey of 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The InChIKey is IUACEGAILLANIR-DFKUXCBWSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-14-9-15(2)23(16(3)10-14)31-22-13-19-18-12-20(36-4)21(37-24(27)28)11-17(18)5-7-32(19)26(35)33(22)8-6-30-25(29)34/h9-13,24H,5-8H2,1-4H3,(H3,29,30,34)/b31-22+.
What are the key properties of 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea has a molecular weight of 513.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(difluoromethoxy)-10-methoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is sourced from PubChem (CID 176639921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).