[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol

C11H11ClN4OS — CID 81160433

IUPAC[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol
SMILESNc1cc(N)nc(Sc2ccc(CO)cc2Cl)n1
InChIInChI=1S/C11H11ClN4OS/c12-7-3-6(5-17)1-2-8(7)18-11-15-9(13)4-10(14)16-11/h1-4,17H,5H2,(H4,13,14,15,16)
InChIKeyYTHPFAASDNQDQR-UHFFFAOYSA-N
MW282.76 g/mol
LogP1.94
Rot. Bonds3

About [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol

[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol (PubChem CID 81160433) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol
PubChem CID81160433
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol
SMILESNc1cc(N)nc(Sc2ccc(CO)cc2Cl)n1
InChIInChI=1S/C11H11ClN4OS/c12-7-3-6(5-17)1-2-8(7)18-11-15-9(13)4-10(14)16-11/h1-4,17H,5H2,(H4,13,14,15,16)
InChIKeyYTHPFAASDNQDQR-UHFFFAOYSA-N
XLogP1.94
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine
CID 81160707
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine
CID 63813161
3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
CID 107772358
[3-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 65041243
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
CID 63813912
2-chloro-6-(4,6-diaminopyrimidin-2-yl)sulfanylbenzaldehyde
CID 55238386
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 114864751
[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
CID 81159576

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol?
The IUPAC name of [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol (CID 81160433) is [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol.
What is the SMILES notation for [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol?
The canonical SMILES for [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol is Nc1cc(N)nc(Sc2ccc(CO)cc2Cl)n1.
What is the InChIKey of [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol?
The InChIKey is YTHPFAASDNQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c12-7-3-6(5-17)1-2-8(7)18-11-15-9(13)4-10(14)16-11/h1-4,17H,5H2,(H4,13,14,15,16).
What are the key properties of [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol?
[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol has a molecular weight of 282.76 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol is sourced from PubChem (CID 81160433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).