3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine

C12H12F2N4 — CID 62533698

IUPAC3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nccc(CNc2c(N)ccc(F)c2F)n1
InChIInChI=1S/C12H12F2N4/c1-7-16-5-4-8(18-7)6-17-12-10(15)3-2-9(13)11(12)14/h2-5,17H,6,15H2,1H3
InChIKeyATGGTRRYHNDHOJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.26
Rot. Bonds3

About 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine

3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine (PubChem CID 62533698) has the molecular formula C12H12F2N4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
PubChem CID62533698
Molecular FormulaC12H12F2N4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nccc(CNc2c(N)ccc(F)c2F)n1
InChIInChI=1S/C12H12F2N4/c1-7-16-5-4-8(18-7)6-17-12-10(15)3-2-9(13)11(12)14/h2-5,17H,6,15H2,1H3
InChIKeyATGGTRRYHNDHOJ-UHFFFAOYSA-N
XLogP2.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 107644035
3-methyl-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 115550367
6-methyl-2-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-2,3-diamine
CID 81133270
5-chloro-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747144
4-fluoro-3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62810194
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
2-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 116795587
5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine
CID 103517973
4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592969
2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126794
3-amino-4-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 61138905
4-N-[(2-methylpyrimidin-4-yl)methyl]quinazoline-2,4-diamine
CID 80813250

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine (CID 62533698) is 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine is Cc1nccc(CNc2c(N)ccc(F)c2F)n1.
What is the InChIKey of 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is ATGGTRRYHNDHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4/c1-7-16-5-4-8(18-7)6-17-12-10(15)3-2-9(13)11(12)14/h2-5,17H,6,15H2,1H3.
What are the key properties of 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine?
3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 250.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 62533698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).