1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea

C23H23N7O3 — CID 67958392

IUPAC1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea
SMILESCc1nc(-c2nccc(N(C(N)=O)c3cc(-c4ccnc(C(C)(C)O)n4)ccc3C)n2)co1
InChIInChI=1S/C23H23N7O3/c1-13-5-6-15(16-7-9-26-21(28-16)23(3,4)32)11-18(13)30(22(24)31)19-8-10-25-20(29-19)17-12-33-14(2)27-17/h5-12,32H,1-4H3,(H2,24,31)
InChIKeyFNSJUDHFHYRLGD-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.65
Rot. Bonds5

About 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea

1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea (PubChem CID 67958392) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea
PubChem CID67958392
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea
SMILESCc1nc(-c2nccc(N(C(N)=O)c3cc(-c4ccnc(C(C)(C)O)n4)ccc3C)n2)co1
InChIInChI=1S/C23H23N7O3/c1-13-5-6-15(16-7-9-26-21(28-16)23(3,4)32)11-18(13)30(22(24)31)19-8-10-25-20(29-19)17-12-33-14(2)27-17/h5-12,32H,1-4H3,(H2,24,31)
InChIKeyFNSJUDHFHYRLGD-UHFFFAOYSA-N
XLogP3.65
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea (CID 67958392) is 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea is Cc1nc(-c2nccc(N(C(N)=O)c3cc(-c4ccnc(C(C)(C)O)n4)ccc3C)n2)co1.
What is the InChIKey of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea?
The InChIKey is FNSJUDHFHYRLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-13-5-6-15(16-7-9-26-21(28-16)23(3,4)32)11-18(13)30(22(24)31)19-8-10-25-20(29-19)17-12-33-14(2)27-17/h5-12,32H,1-4H3,(H2,24,31).
What are the key properties of 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea?
1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea has a molecular weight of 445.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-2-methylphenyl]-1-[2-(2-methyl-1,3-oxazol-4-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 67958392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).