2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide

C10H14ClFN4O — CID 103552661

IUPAC2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
SMILESCNC(=O)CN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H14ClFN4O/c1-15-7(17)4-16(2)10-6(14)3-5(13)8(11)9(10)12/h3H,4,13-14H2,1-2H3,(H,15,17)
InChIKeyPMKALINKXDRMAR-UHFFFAOYSA-N
MW260.70 g/mol
LogP0.83
Rot. Bonds3

About 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide

2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide (PubChem CID 103552661) has the molecular formula C10H14ClFN4O and a molecular weight of 260.70 g/mol. Its IUPAC name is 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
PubChem CID103552661
Molecular FormulaC10H14ClFN4O
Molecular Weight260.70 g/mol
Exact Mass260.08
IUPAC Name2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
SMILESCNC(=O)CN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H14ClFN4O/c1-15-7(17)4-16(2)10-6(14)3-5(13)8(11)9(10)12/h3H,4,13-14H2,1-2H3,(H,15,17)
InChIKeyPMKALINKXDRMAR-UHFFFAOYSA-N
XLogP0.83
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 103552909
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide
CID 103552811
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
CID 103552916
5-chloro-1-N-[(2-chlorophenyl)methyl]-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552776
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103553561
2-(2-amino-4-chloro-N-ethyl-5-fluoroanilino)-N-methylacetamide
CID 66079546
2-[(3-amino-6-methyl-2-pyridinyl)-methylamino]-N-methylacetamide
CID 81132412
2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233299
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide?
The IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide (CID 103552661) is 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide?
The canonical SMILES for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide is CNC(=O)CN(C)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide?
The InChIKey is PMKALINKXDRMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN4O/c1-15-7(17)4-16(2)10-6(14)3-5(13)8(11)9(10)12/h3H,4,13-14H2,1-2H3,(H,15,17).
What are the key properties of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide?
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide has a molecular weight of 260.70 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide is sourced from PubChem (CID 103552661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).