2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine

C14H15N3OS — CID 174076896

IUPAC2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine
SMILESCOc1ccc(CSc2cnc(C=CN)nc2)cc1
InChIInChI=1S/C14H15N3OS/c1-18-12-4-2-11(3-5-12)10-19-13-8-16-14(6-7-15)17-9-13/h2-9H,10,15H2,1H3
InChIKeyDBBBUOGKTXGVRB-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.71
Rot. Bonds5

About 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine

2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine (PubChem CID 174076896) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine.

Molecular Properties

Compound Name2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine
PubChem CID174076896
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine
SMILESCOc1ccc(CSc2cnc(C=CN)nc2)cc1
InChIInChI=1S/C14H15N3OS/c1-18-12-4-2-11(3-5-12)10-19-13-8-16-14(6-7-15)17-9-13/h2-9H,10,15H2,1H3
InChIKeyDBBBUOGKTXGVRB-UHFFFAOYSA-N
XLogP2.71
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine
CID 168898446
[5-[(4-methoxyphenyl)methylsulfanyl]-2-pyridinyl]methanol
CID 175134378
2-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]pyrazine
CID 10038347
2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]pyrazine
CID 164876763
[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-methylideneoxidanium
CID 91412865
ethane;4-[(4-methoxyphenyl)methylsulfanyl]-1H-pyridazin-6-one;propane
CID 172614423
1-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-methylimidazole
CID 167320879
3-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]-5-nitropyridin-2-amine
CID 90134553
5-[(3-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43302210
3,6-dimethoxy-4-[(4-methoxyphenyl)methylsulfanyl]pyridazine
CID 168898782
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
5-[(4-methoxyphenyl)methylsulfanyl]-2-(1-pyridin-4-ylpyrrolidin-3-yl)oxypyridine
CID 18357125

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine?
The IUPAC name of 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine (CID 174076896) is 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine.
What is the SMILES notation for 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine?
The canonical SMILES for 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine is COc1ccc(CSc2cnc(C=CN)nc2)cc1.
What is the InChIKey of 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine?
The InChIKey is DBBBUOGKTXGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-18-12-4-2-11(3-5-12)10-19-13-8-16-14(6-7-15)17-9-13/h2-9H,10,15H2,1H3.
What are the key properties of 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine?
2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine has a molecular weight of 273.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine is sourced from PubChem (CID 174076896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).