acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine

C13H13ClN4 — CID 142993577

IUPACacetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
SMILESC#C.Cc1cccc(Nc2ncnc(Cl)c2N)c1
InChIInChI=1S/C11H11ClN4.C2H2/c1-7-3-2-4-8(5-7)16-11-9(13)10(12)14-6-15-11;1-2/h2-6H,13H2,1H3,(H,14,15,16);1-2H
InChIKeySPPSMSSPMGRZIW-UHFFFAOYSA-N
MW260.73 g/mol
LogP3.01
Rot. Bonds2

About acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine

acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine (PubChem CID 142993577) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Nameacetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
PubChem CID142993577
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Nameacetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
SMILESC#C.Cc1cccc(Nc2ncnc(Cl)c2N)c1
InChIInChI=1S/C11H11ClN4.C2H2/c1-7-3-2-4-8(5-7)16-11-9(13)10(12)14-6-15-11;1-2/h2-6H,13H2,1H3,(H,14,15,16);1-2H
InChIKeySPPSMSSPMGRZIW-UHFFFAOYSA-N
XLogP3.01
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chlorophenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148233
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
6-chloro-5-methyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 63735421
4-N-(3,4-dimethylphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546235
6-chloro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 60726133
6-chloro-4-N-(3-methoxyphenyl)pyrimidine-4,5-diamine
CID 11694491
4-N-(5-chloro-2-pyridinyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147077
6-chloro-4-N-(4-chloro-3-methylphenyl)pyrimidine-4,5-diamine
CID 86022400
4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
CID 66366113
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148297
6-ethoxy-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148280
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242

Frequently Asked Questions

What is the IUPAC name of acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine (CID 142993577) is acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine is C#C.Cc1cccc(Nc2ncnc(Cl)c2N)c1.
What is the InChIKey of acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
The InChIKey is SPPSMSSPMGRZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4.C2H2/c1-7-3-2-4-8(5-7)16-11-9(13)10(12)14-6-15-11;1-2/h2-6H,13H2,1H3,(H,14,15,16);1-2H.
What are the key properties of acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine?
acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine has a molecular weight of 260.73 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 142993577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).