2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine

C9H12N4S — CID 106426074

IUPAC2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine
SMILESC#CCSCCNc1ncc(N)cn1
InChIInChI=1S/C9H12N4S/c1-2-4-14-5-3-11-9-12-6-8(10)7-13-9/h1,6-7H,3-5,10H2,(H,11,12,13)
InChIKeyJLGSSNFIKIFNNF-UHFFFAOYSA-N
MW208.29 g/mol
LogP0.84
Rot. Bonds5

About 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine

2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine (PubChem CID 106426074) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine
PubChem CID106426074
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine
SMILESC#CCSCCNc1ncc(N)cn1
InChIInChI=1S/C9H12N4S/c1-2-4-14-5-3-11-9-12-6-8(10)7-13-9/h1,6-7H,3-5,10H2,(H,11,12,13)
InChIKeyJLGSSNFIKIFNNF-UHFFFAOYSA-N
XLogP0.84
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(2-prop-2-ynylsulfanylethyl)pyridine-2-carboxamide
CID 106425176
5-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridin-2-amine
CID 103703360
2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
CID 106426181
2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426214
5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
CID 102975894
4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426090
5-amino-2-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridine-3-carboxamide
CID 114187151
5-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazole-3,5-diamine
CID 106433856
5-chloro-3-fluoro-N-(2-prop-2-ynylsulfanylethyl)pyridin-2-amine
CID 103738602
4-propan-2-yloxy-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-2-amine
CID 114187948
5-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridazin-3-amine
CID 106430681
2-chloro-N-(2-prop-2-ynylsulfanylethyl)pyridin-4-amine
CID 103757069

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine?
The IUPAC name of 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine (CID 106426074) is 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine.
What is the SMILES notation for 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine?
The canonical SMILES for 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine is C#CCSCCNc1ncc(N)cn1.
What is the InChIKey of 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine?
The InChIKey is JLGSSNFIKIFNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-2-4-14-5-3-11-9-12-6-8(10)7-13-9/h1,6-7H,3-5,10H2,(H,11,12,13).
What are the key properties of 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine?
2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine has a molecular weight of 208.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine is sourced from PubChem (CID 106426074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).