1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea

C24H26N6O3S — CID 69297846

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea
SMILESCSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)ccc3C)c(=O)n(C)c2n1
InChIInChI=1S/C24H26N6O3S/c1-13-7-8-15(26-22(32)27-19-11-18(29-33-19)24(2,3)4)10-16(13)17-9-14-12-25-23(34-6)28-20(14)30(5)21(17)31/h7-12H,1-6H3,(H2,26,27,32)
InChIKeyZXQPQXAIFRRBQR-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.96
Rot. Bonds4

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea (PubChem CID 69297846) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea
PubChem CID69297846
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea
SMILESCSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)ccc3C)c(=O)n(C)c2n1
InChIInChI=1S/C24H26N6O3S/c1-13-7-8-15(26-22(32)27-19-11-18(29-33-19)24(2,3)4)10-16(13)17-9-14-12-25-23(34-6)28-20(14)30(5)21(17)31/h7-12H,1-6H3,(H2,26,27,32)
InChIKeyZXQPQXAIFRRBQR-UHFFFAOYSA-N
XLogP4.96
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea (CID 69297846) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea is CSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)(C)C)no4)ccc3C)c(=O)n(C)c2n1.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea?
The InChIKey is ZXQPQXAIFRRBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-13-7-8-15(26-22(32)27-19-11-18(29-33-19)24(2,3)4)10-16(13)17-9-14-12-25-23(34-6)28-20(14)30(5)21(17)31/h7-12H,1-6H3,(H2,26,27,32).
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea?
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea has a molecular weight of 478.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-methyl-3-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]urea is sourced from PubChem (CID 69297846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).