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

C23H28FN5O2 — CID 166626191

IUPAC1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C23H28FN5O2/c1-14-10-17(24)20(28-22(31)25-9-8-23(2,3)4)12-19(14)27-15-6-7-18-16(11-15)21(30)29(5)13-26-18/h6-7,10-13,27H,8-9H2,1-5H3,(H2,25,28,31)
InChIKeyAQDAWOXWBJZZJW-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.68
Rot. Bonds5

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

1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea (PubChem CID 166626191) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea
PubChem CID166626191
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C23H28FN5O2/c1-14-10-17(24)20(28-22(31)25-9-8-23(2,3)4)12-19(14)27-15-6-7-18-16(11-15)21(30)29(5)13-26-18/h6-7,10-13,27H,8-9H2,1-5H3,(H2,25,28,31)
InChIKeyAQDAWOXWBJZZJW-UHFFFAOYSA-N
XLogP4.68
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea (CID 166626191) is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea is Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
The InChIKey is AQDAWOXWBJZZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-14-10-17(24)20(28-22(31)25-9-8-23(2,3)4)12-19(14)27-15-6-7-18-16(11-15)21(30)29(5)13-26-18/h6-7,10-13,27H,8-9H2,1-5H3,(H2,25,28,31).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea?
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea has a molecular weight of 425.51 g/mol, XLogP of 4.68, 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-4-methyl-5-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]urea is sourced from PubChem (CID 166626191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).