1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea

C17H18N6O4S — CID 70305483

IUPAC1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
SMILESCc1oncc1NC(=O)Nc1ccc(-c2nc(N)cc(CS(C)(=O)=O)n2)cc1
InChIInChI=1S/C17H18N6O4S/c1-10-14(8-19-27-10)22-17(24)21-12-5-3-11(4-6-12)16-20-13(7-15(18)23-16)9-28(2,25)26/h3-8H,9H2,1-2H3,(H2,18,20,23)(H2,21,22,24)
InChIKeyZAYDMOJPWMIHRR-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.21
Rot. Bonds5

About 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea

1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea (PubChem CID 70305483) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
PubChem CID70305483
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC Name1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea
SMILESCc1oncc1NC(=O)Nc1ccc(-c2nc(N)cc(CS(C)(=O)=O)n2)cc1
InChIInChI=1S/C17H18N6O4S/c1-10-14(8-19-27-10)22-17(24)21-12-5-3-11(4-6-12)16-20-13(7-15(18)23-16)9-28(2,25)26/h3-8H,9H2,1-2H3,(H2,18,20,23)(H2,21,22,24)
InChIKeyZAYDMOJPWMIHRR-UHFFFAOYSA-N
XLogP2.21
TPSA153.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea (CID 70305483) is 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea is Cc1oncc1NC(=O)Nc1ccc(-c2nc(N)cc(CS(C)(=O)=O)n2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea?
The InChIKey is ZAYDMOJPWMIHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-10-14(8-19-27-10)22-17(24)21-12-5-3-11(4-6-12)16-20-13(7-15(18)23-16)9-28(2,25)26/h3-8H,9H2,1-2H3,(H2,18,20,23)(H2,21,22,24).
What are the key properties of 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea?
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea has a molecular weight of 402.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(5-methyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 70305483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).