2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine

C12H14N4OS — CID 686956

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1cccc(CSc2nc(N)cc(N)n2)c1
InChIInChI=1S/C12H14N4OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16)
InChIKeyNSRFTCMSGJLFQI-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.94
Rot. Bonds4

About 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 686956) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID686956
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1cccc(CSc2nc(N)cc(N)n2)c1
InChIInChI=1S/C12H14N4OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16)
InChIKeyNSRFTCMSGJLFQI-UHFFFAOYSA-N
XLogP1.94
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 686956) is 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine is COc1cccc(CSc2nc(N)cc(N)n2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is NSRFTCMSGJLFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 262.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 686956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).