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

C11H11ClN4S — CID 865850

IUPAC2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C11H11ClN4S/c12-8-4-2-1-3-7(8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)
InChIKeyBTRANDQYVJFZIW-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.59
Rot. Bonds3

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

2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 865850) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID865850
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccccc2Cl)n1
InChIInChI=1S/C11H11ClN4S/c12-8-4-2-1-3-7(8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)
InChIKeyBTRANDQYVJFZIW-UHFFFAOYSA-N
XLogP2.59
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
6-(Benzylsulfanyl)pyrimidine-2,4-diamine
CID 235894
2-Phenethylsulfanyl-pyrimidine-4,6-diamine
CID 864478
4-(((4,6-Diaminopyrimidin-2-yl)thio)methyl)benzonitrile
CID 864773
2-(4,6-Diamino-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 1094282
6-Chloro-2-(2-naphthylmethylsulfanyl)pyrimidin-4-amine
CID 470474
6-Chloro-2-(3,4-dihydronaphthalen-1-ylmethylsulfanyl)pyrimidin-4-amine
CID 470484
6-Chloro-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 470521
2-(3-Bromo-benzylsulfanyl)-6-chloro-pyrimidin-4-ylamine
CID 470530
6-Chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 470533
2-(Benzylthio)-4,6-pyrimidinediamine
CID 675042
6-chloro-2-[(E)-cinnamyl]sulfanyl-pyrimidin-4-amine
CID 6475107

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 865850) is 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is BTRANDQYVJFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c12-8-4-2-1-3-7(8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 266.76 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 865850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).