N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine

C13H13ClFN3O — CID 112636601

IUPACN-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine
SMILESCCOc1cc(C)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13ClFN3O/c1-3-19-12-6-8(2)16-13(18-12)17-9-4-5-11(15)10(14)7-9/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyINGDSVKFASVWKB-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.72
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine

N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine (PubChem CID 112636601) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine
PubChem CID112636601
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine
SMILESCCOc1cc(C)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13ClFN3O/c1-3-19-12-6-8(2)16-13(18-12)17-9-4-5-11(15)10(14)7-9/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyINGDSVKFASVWKB-UHFFFAOYSA-N
XLogP3.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile
CID 95922444
4-N-benzyl-2-N-(3-chloro-4-fluorophenyl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112918934
N-(4-chlorophenyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 14327548
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
2-N-(3-chloro-4-fluorophenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929302
N-(3-chloro-4-fluorophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 62861592
2-N-(3-chloro-4-fluorophenyl)-4-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918492
N-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-amine
CID 63208281
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112930165
4-N-(3-chloro-4-fluorophenyl)-2-N,2-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112924247
2-N-(3-chloro-4-fluorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920099

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine (CID 112636601) is N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine is CCOc1cc(C)nc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine?
The InChIKey is INGDSVKFASVWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-3-19-12-6-8(2)16-13(18-12)17-9-4-5-11(15)10(14)7-9/h4-7H,3H2,1-2H3,(H,16,17,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine?
N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine has a molecular weight of 281.72 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine is sourced from PubChem (CID 112636601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).