5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine

C9H10ClN3S — CID 102975894

IUPAC5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
SMILESC#CCSCCNc1ncncc1Cl
InChIInChI=1S/C9H10ClN3S/c1-2-4-14-5-3-12-9-8(10)6-11-7-13-9/h1,6-7H,3-5H2,(H,11,12,13)
InChIKeyONFKRIUJMWLFET-UHFFFAOYSA-N
MW227.72 g/mol
LogP1.91
Rot. Bonds5

About 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine

5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine (PubChem CID 102975894) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
PubChem CID102975894
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
SMILESC#CCSCCNc1ncncc1Cl
InChIInChI=1S/C9H10ClN3S/c1-2-4-14-5-3-12-9-8(10)6-11-7-13-9/h1,6-7H,3-5H2,(H,11,12,13)
InChIKeyONFKRIUJMWLFET-UHFFFAOYSA-N
XLogP1.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-3-fluoro-N-(2-prop-2-ynylsulfanylethyl)pyridin-2-amine
CID 103738602
5-chloro-N-(2-trimethylsilylethyl)pyrimidin-4-amine
CID 130993170
3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine
CID 106432020
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine
CID 106426074
N'-(5-chloropyrimidin-4-yl)-N-cycloheptylethane-1,2-diamine
CID 105370083
2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine
CID 106432038
N'-(5-chloropyrimidin-4-yl)-N-ethylpropane-1,3-diamine
CID 105369876
5-chloro-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 105369555
N'-(5-chloropyrimidin-4-yl)-2-methylpentane-1,5-diamine
CID 106155271
2-chloro-N-(2-prop-2-ynylsulfanylethyl)pyridin-4-amine
CID 103757069
6-propan-2-yloxy-4-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-4,5-diamine
CID 106426289

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine (CID 102975894) is 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine is C#CCSCCNc1ncncc1Cl.
What is the InChIKey of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is ONFKRIUJMWLFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c1-2-4-14-5-3-12-9-8(10)6-11-7-13-9/h1,6-7H,3-5H2,(H,11,12,13).
What are the key properties of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine?
5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 227.72 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 102975894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).