1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea

C27H29N5O3 — CID 25264450

IUPAC1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2cccc(-n3cnc4cc(C(C)(C)C)ccc4c3=O)c2C)cn(C)c1=O
InChIInChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
InChIKeyMCCQXDYJMDEUOT-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.11
Rot. Bonds3

About 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea

1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea (PubChem CID 25264450) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea
PubChem CID25264450
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2cccc(-n3cnc4cc(C(C)(C)C)ccc4c3=O)c2C)cn(C)c1=O
InChIInChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
InChIKeyMCCQXDYJMDEUOT-UHFFFAOYSA-N
XLogP4.11
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea (CID 25264450) is 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(-c2cccc(-n3cnc4cc(C(C)(C)C)ccc4c3=O)c2C)cn(C)c1=O.
What is the InChIKey of 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
The InChIKey is MCCQXDYJMDEUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35).
What are the key properties of 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea has a molecular weight of 471.56 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(7-tert-butyl-4-oxoquinazolin-3-yl)-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea is sourced from PubChem (CID 25264450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).