1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

C22H23FN8O3 — CID 68984161

IUPAC1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(F)c(NC(=O)Nc2cc(C(C)(C)C)no2)cc1-n1c(C)c2cnc(N)nc2nc1=O
InChIInChI=1S/C22H23FN8O3/c1-10-6-13(23)14(26-20(32)27-17-8-16(30-34-17)22(3,4)5)7-15(10)31-11(2)12-9-25-19(24)28-18(12)29-21(31)33/h6-9H,1-5H3,(H2,26,27,32)(H2,24,28,29,33)
InChIKeyXPKGCBUDXHGUTC-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.44
Rot. Bonds3

About 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (PubChem CID 68984161) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
PubChem CID68984161
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(F)c(NC(=O)Nc2cc(C(C)(C)C)no2)cc1-n1c(C)c2cnc(N)nc2nc1=O
InChIInChI=1S/C22H23FN8O3/c1-10-6-13(23)14(26-20(32)27-17-8-16(30-34-17)22(3,4)5)7-15(10)31-11(2)12-9-25-19(24)28-18(12)29-21(31)33/h6-9H,1-5H3,(H2,26,27,32)(H2,24,28,29,33)
InChIKeyXPKGCBUDXHGUTC-UHFFFAOYSA-N
XLogP3.44
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (CID 68984161) is 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is Cc1cc(F)c(NC(=O)Nc2cc(C(C)(C)C)no2)cc1-n1c(C)c2cnc(N)nc2nc1=O.
What is the InChIKey of 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The InChIKey is XPKGCBUDXHGUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-10-6-13(23)14(26-20(32)27-17-8-16(30-34-17)22(3,4)5)7-15(10)31-11(2)12-9-25-19(24)28-18(12)29-21(31)33/h6-9H,1-5H3,(H2,26,27,32)(H2,24,28,29,33).
What are the key properties of 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea has a molecular weight of 466.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-amino-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 68984161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).