3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

C12H21ClN4OS — CID 106163570

IUPAC3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCCNc1ncc(Cl)c(NC(C)C(CO)SC)n1
InChIInChI=1S/C12H21ClN4OS/c1-4-5-14-12-15-6-9(13)11(17-12)16-8(2)10(7-18)19-3/h6,8,10,18H,4-5,7H2,1-3H3,(H2,14,15,16,17)
InChIKeyIUMAJYPQLGAPNC-UHFFFAOYSA-N
MW304.85 g/mol
LogP2.48
Rot. Bonds8

About 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol

3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106163570) has the molecular formula C12H21ClN4OS and a molecular weight of 304.85 g/mol. Its IUPAC name is 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
PubChem CID106163570
Molecular FormulaC12H21ClN4OS
Molecular Weight304.85 g/mol
Exact Mass304.11
IUPAC Name3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
SMILESCCCNc1ncc(Cl)c(NC(C)C(CO)SC)n1
InChIInChI=1S/C12H21ClN4OS/c1-4-5-14-12-15-6-9(13)11(17-12)16-8(2)10(7-18)19-3/h6,8,10,18H,4-5,7H2,1-3H3,(H2,14,15,16,17)
InChIKeyIUMAJYPQLGAPNC-UHFFFAOYSA-N
XLogP2.48
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163553
2-methylsulfanyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]butan-1-ol
CID 106162580
5-chloro-4-N-octan-4-yl-2-N-propylpyrimidine-2,4-diamine
CID 106028695
5-chloro-4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80804211
5-chloro-2-N-ethyl-4-N-(3-ethylpentan-2-yl)pyrimidine-2,4-diamine
CID 80846037
5-chloro-4-N-(2-methoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80765635
2-methylsulfanyl-3-[[6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163426
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80801182
2-[[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]methyl]-2-ethylbutan-1-ol
CID 106258279
5-chloro-4-N-(7-methyloctyl)-2-N-propylpyrimidine-2,4-diamine
CID 107818942
4-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 106149910
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol (CID 106163570) is 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is CCCNc1ncc(Cl)c(NC(C)C(CO)SC)n1.
What is the InChIKey of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is IUMAJYPQLGAPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4OS/c1-4-5-14-12-15-6-9(13)11(17-12)16-8(2)10(7-18)19-3/h6,8,10,18H,4-5,7H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol?
3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 304.85 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106163570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).