1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea

C23H27F2N5O2 — CID 155920150

IUPAC1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
InChIInChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
InChIKeyLERFSNRPSMKJCV-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.82
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea

1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea (PubChem CID 155920150) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea
PubChem CID155920150
Molecular FormulaC23H27F2N5O2
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
InChIInChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
InChIKeyLERFSNRPSMKJCV-UHFFFAOYSA-N
XLogP4.82
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea with MolForge

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Related Compounds

AZ-628
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N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea (CID 155920150) is 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea is Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea?
The InChIKey is LERFSNRPSMKJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea?
1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea has a molecular weight of 443.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[2-fluoro-5-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-methylphenyl]urea is sourced from PubChem (CID 155920150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).