N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C12H17N3O2S — CID 119112973

IUPACN-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESO=S(=O)(CCNC1=NCCCN1)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c16-18(17,11-5-2-1-3-6-11)10-9-15-12-13-7-4-8-14-12/h1-3,5-6H,4,7-10H2,(H2,13,14,15)
InChIKeyZFEGQQQALFVSLR-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.40
Rot. Bonds4

About N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 119112973) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID119112973
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESO=S(=O)(CCNC1=NCCCN1)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c16-18(17,11-5-2-1-3-6-11)10-9-15-12-13-7-4-8-14-12/h1-3,5-6H,4,7-10H2,(H2,13,14,15)
InChIKeyZFEGQQQALFVSLR-UHFFFAOYSA-N
XLogP0.40
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 119112973) is N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is O=S(=O)(CCNC1=NCCCN1)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is ZFEGQQQALFVSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-18(17,11-5-2-1-3-6-11)10-9-15-12-13-7-4-8-14-12/h1-3,5-6H,4,7-10H2,(H2,13,14,15).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 267.35 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 119112973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).