3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea

C12H18N4O4S — CID 2309192

IUPAC3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)nc1
InChIInChI=1S/C12H18N4O4S/c1-8(2)16(21(4,19)20)12(18)15-11(17)14-10-6-5-9(3)7-13-10/h5-8H,1-4H3,(H2,13,14,15,17,18)
InChIKeyQQLYEVMQRPVVIR-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.30
Rot. Bonds3

About 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea

3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea (PubChem CID 2309192) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea
PubChem CID2309192
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)nc1
InChIInChI=1S/C12H18N4O4S/c1-8(2)16(21(4,19)20)12(18)15-11(17)14-10-6-5-9(3)7-13-10/h5-8H,1-4H3,(H2,13,14,15,17,18)
InChIKeyQQLYEVMQRPVVIR-UHFFFAOYSA-N
XLogP1.30
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea?
The IUPAC name of 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea (CID 2309192) is 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea.
What is the SMILES notation for 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea?
The canonical SMILES for 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea is Cc1ccc(NC(=O)NC(=O)N(C(C)C)S(C)(=O)=O)nc1.
What is the InChIKey of 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea?
The InChIKey is QQLYEVMQRPVVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-8(2)16(21(4,19)20)12(18)15-11(17)14-10-6-5-9(3)7-13-10/h5-8H,1-4H3,(H2,13,14,15,17,18).
What are the key properties of 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea?
3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea has a molecular weight of 314.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonyl-1-propan-2-ylurea is sourced from PubChem (CID 2309192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).