1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea

C17H19N7O3S — CID 70306670

IUPAC1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)Nc2ccc(-c3nc(N)cc(CS(C)(=O)=O)n3)cc2)n1
InChIInChI=1S/C17H19N7O3S/c1-24-8-7-15(23-24)22-17(25)20-12-5-3-11(4-6-12)16-19-13(9-14(18)21-16)10-28(2,26)27/h3-9H,10H2,1-2H3,(H2,18,19,21)(H2,20,22,23,25)
InChIKeyPBEDALPNDHIOHV-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.65
Rot. Bonds5

About 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea

1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 70306670) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID70306670
Molecular FormulaC17H19N7O3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)Nc2ccc(-c3nc(N)cc(CS(C)(=O)=O)n3)cc2)n1
InChIInChI=1S/C17H19N7O3S/c1-24-8-7-15(23-24)22-17(25)20-12-5-3-11(4-6-12)16-19-13(9-14(18)21-16)10-28(2,26)27/h3-9H,10H2,1-2H3,(H2,18,19,21)(H2,20,22,23,25)
InChIKeyPBEDALPNDHIOHV-UHFFFAOYSA-N
XLogP1.65
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.65
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-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea (CID 70306670) is 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea is Cn1ccc(NC(=O)Nc2ccc(-c3nc(N)cc(CS(C)(=O)=O)n3)cc2)n1.
What is the InChIKey of 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is PBEDALPNDHIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-24-8-7-15(23-24)22-17(25)20-12-5-3-11(4-6-12)16-19-13(9-14(18)21-16)10-28(2,26)27/h3-9H,10H2,1-2H3,(H2,18,19,21)(H2,20,22,23,25).
What are the key properties of 1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea?
1-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 401.45 g/mol, XLogP of 1.65, 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-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 70306670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).