4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine

C12H13ClN4 — CID 107466001

IUPAC4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1ncccn1)c1cc(Cl)ccc1N
InChIInChI=1S/C12H13ClN4/c1-17(8-12-15-5-2-6-16-12)11-7-9(13)3-4-10(11)14/h2-7H,8,14H2,1H3
InChIKeyWZYYUEYYGZOZDA-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.35
Rot. Bonds3

About 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine

4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine (PubChem CID 107466001) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine
PubChem CID107466001
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1ncccn1)c1cc(Cl)ccc1N
InChIInChI=1S/C12H13ClN4/c1-17(8-12-15-5-2-6-16-12)11-7-9(13)3-4-10(11)14/h2-7H,8,14H2,1H3
InChIKeyWZYYUEYYGZOZDA-UHFFFAOYSA-N
XLogP2.35
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-[(2,6-difluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466040
4-chloro-2-N-[(2-chloro-3-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466083
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
4-N-methyl-4-N-(pyrimidin-2-ylmethyl)pyridine-3,4-diamine
CID 62698618
4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
CID 113315624
4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
4-chloro-2-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466224
4-(2-amino-5-chloro-N-methylanilino)-2-methylbutan-2-ol
CID 107466176
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
CID 107466105
2-N-[(4-bromo-2-chlorophenyl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
CID 107466018

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine (CID 107466001) is 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine is CN(Cc1ncccn1)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is WZYYUEYYGZOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-17(8-12-15-5-2-6-16-12)11-7-9(13)3-4-10(11)14/h2-7H,8,14H2,1H3.
What are the key properties of 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine?
4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 248.72 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 107466001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).