1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide

C16H19N5O3S — CID 122354165

IUPAC1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide
SMILESCc1cc(CNS(=O)(=O)Cc2noc3ccccc23)nc(N(C)C)n1
InChIInChI=1S/C16H19N5O3S/c1-11-8-12(19-16(18-11)21(2)3)9-17-25(22,23)10-14-13-6-4-5-7-15(13)24-20-14/h4-8,17H,9-10H2,1-3H3
InChIKeyPEUFJBCZDRXHBZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.61
Rot. Bonds6

About 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide (PubChem CID 122354165) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide
PubChem CID122354165
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide
SMILESCc1cc(CNS(=O)(=O)Cc2noc3ccccc23)nc(N(C)C)n1
InChIInChI=1S/C16H19N5O3S/c1-11-8-12(19-16(18-11)21(2)3)9-17-25(22,23)10-14-13-6-4-5-7-15(13)24-20-14/h4-8,17H,9-10H2,1-3H3
InChIKeyPEUFJBCZDRXHBZ-UHFFFAOYSA-N
XLogP1.61
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide (CID 122354165) is 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide is Cc1cc(CNS(=O)(=O)Cc2noc3ccccc23)nc(N(C)C)n1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide?
The InChIKey is PEUFJBCZDRXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-11-8-12(19-16(18-11)21(2)3)9-17-25(22,23)10-14-13-6-4-5-7-15(13)24-20-14/h4-8,17H,9-10H2,1-3H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide has a molecular weight of 361.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 122354165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).