5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine

C10H17ClN4S — CID 106812170

IUPAC5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine
SMILESCCSCCC(C)Nc1ncnc(N)c1Cl
InChIInChI=1S/C10H17ClN4S/c1-3-16-5-4-7(2)15-10-8(11)9(12)13-6-14-10/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15)
InChIKeyIBAAEGPVHGDTHD-UHFFFAOYSA-N
MW260.79 g/mol
LogP2.66
Rot. Bonds6

About 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine

5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine (PubChem CID 106812170) has the molecular formula C10H17ClN4S and a molecular weight of 260.79 g/mol. Its IUPAC name is 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine
PubChem CID106812170
Molecular FormulaC10H17ClN4S
Molecular Weight260.79 g/mol
Exact Mass260.09
IUPAC Name5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine
SMILESCCSCCC(C)Nc1ncnc(N)c1Cl
InChIInChI=1S/C10H17ClN4S/c1-3-16-5-4-7(2)15-10-8(11)9(12)13-6-14-10/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15)
InChIKeyIBAAEGPVHGDTHD-UHFFFAOYSA-N
XLogP2.66
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-(4-methoxybutan-2-yl)pyrimidine-4,6-diamine
CID 106811981
5-chloro-4-N-[2-(dimethylamino)propyl]pyrimidine-4,6-diamine
CID 106811925
5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid
CID 114047418
5-chloro-N-(4-ethylsulfanylbutan-2-yl)pyridin-2-amine
CID 115744742
2-[(6-amino-5-chloropyrimidin-4-yl)amino]-N-propylpropanamide
CID 114049769
N-(4-ethylsulfanylbutan-2-yl)thieno[3,2-c]pyridin-4-amine
CID 115744792
3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106358031
(2R)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]propan-2-ol
CID 130619296
3-[(6-amino-5-methylpyrimidin-4-yl)amino]butan-1-ol
CID 83180449
6-chloro-4-N-(5-methylhexan-2-yl)pyrimidine-4,5-diamine
CID 63925085
5-chloro-4-N-[1-(3,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine
CID 146091234
5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
CID 107196840

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine (CID 106812170) is 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine is CCSCCC(C)Nc1ncnc(N)c1Cl.
What is the InChIKey of 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine?
The InChIKey is IBAAEGPVHGDTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4S/c1-3-16-5-4-7(2)15-10-8(11)9(12)13-6-14-10/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine?
5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine has a molecular weight of 260.79 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106812170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).