4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine

C11H11ClN4S — CID 106973176

IUPAC4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCSc1cc(Nc2cc(N)ccc2Cl)ncn1
InChIInChI=1S/C11H11ClN4S/c1-17-11-5-10(14-6-15-11)16-9-4-7(13)2-3-8(9)12/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeyNNCPQRUGVMKXEJ-UHFFFAOYSA-N
MW266.76 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine

4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 106973176) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
PubChem CID106973176
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine
SMILESCSc1cc(Nc2cc(N)ccc2Cl)ncn1
InChIInChI=1S/C11H11ClN4S/c1-17-11-5-10(14-6-15-11)16-9-4-7(13)2-3-8(9)12/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeyNNCPQRUGVMKXEJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.83 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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-chloro-5-methoxyphenyl)pyrimidine-4,6-diamine
CID 80814894
4-chloro-3-N-pyridin-2-ylbenzene-1,3-diamine
CID 61013980
4-chloro-3-N-(1,2,4-thiadiazol-5-yl)benzene-1,3-diamine
CID 65275930
3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
4-chloro-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 61013625
1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-(5-amino-2-chlorophenyl)-1-methylurea
CID 165164596
N-[4-(2-aminoethoxy)phenyl]-6-methylsulfanylpyrimidin-4-amine
CID 106973321
4-N-(4-bromo-2-chlorophenyl)pyrimidine-4,6-diamine
CID 80772607
4-chloro-3-N-(6-ethoxy-2-methylpyrimidin-4-yl)benzene-1,3-diamine
CID 66333720
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,6-diamine
CID 112865738
4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
CID 63276877

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine (CID 106973176) is 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine is CSc1cc(Nc2cc(N)ccc2Cl)ncn1.
What is the InChIKey of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is NNCPQRUGVMKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-17-11-5-10(14-6-15-11)16-9-4-7(13)2-3-8(9)12/h2-6H,13H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine?
4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 266.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(6-methylsulfanylpyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 106973176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).