2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine

C15H20N4O2S2 — CID 97186782

IUPAC2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
SMILESCc1ncc(S(C)(=O)=O)c(N[C@H](C)c2nc3c(s2)CCCC3)n1
InChIInChI=1S/C15H20N4O2S2/c1-9(15-19-11-6-4-5-7-12(11)22-15)17-14-13(23(3,20)21)8-16-10(2)18-14/h8-9H,4-7H2,1-3H3,(H,16,17,18)/t9-/m1/s1
InChIKeyYOCUPFPMCLELDQ-SECBINFHSA-N
MW352.49 g/mol
LogP2.70
Rot. Bonds4

About 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine

2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine (PubChem CID 97186782) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
PubChem CID97186782
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
SMILESCc1ncc(S(C)(=O)=O)c(N[C@H](C)c2nc3c(s2)CCCC3)n1
InChIInChI=1S/C15H20N4O2S2/c1-9(15-19-11-6-4-5-7-12(11)22-15)17-14-13(23(3,20)21)8-16-10(2)18-14/h8-9H,4-7H2,1-3H3,(H,16,17,18)/t9-/m1/s1
InChIKeyYOCUPFPMCLELDQ-SECBINFHSA-N
XLogP2.70
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine (CID 97186782) is 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine is Cc1ncc(S(C)(=O)=O)c(N[C@H](C)c2nc3c(s2)CCCC3)n1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine?
The InChIKey is YOCUPFPMCLELDQ-SECBINFHSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-9(15-19-11-6-4-5-7-12(11)22-15)17-14-13(23(3,20)21)8-16-10(2)18-14/h8-9H,4-7H2,1-3H3,(H,16,17,18)/t9-/m1/s1.
What are the key properties of 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine?
2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine has a molecular weight of 352.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 97186782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).