3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline

C19H16Cl3N3O3 — CID 102206413

IUPAC3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline
SMILESCOc1cc(OC)nc(Oc2cccc(Cl)c2CNc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H16Cl3N3O3/c1-26-17-9-18(27-2)25-19(24-17)28-16-5-3-4-13(20)12(16)10-23-11-6-7-14(21)15(22)8-11/h3-9,23H,10H2,1-2H3
InChIKeySWPNKVLSEOFKIO-UHFFFAOYSA-N
MW440.71 g/mol
LogP5.86
Rot. Bonds7

About 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline

3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline (PubChem CID 102206413) has the molecular formula C19H16Cl3N3O3 and a molecular weight of 440.71 g/mol. Its IUPAC name is 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline
PubChem CID102206413
Molecular FormulaC19H16Cl3N3O3
Molecular Weight440.71 g/mol
Exact Mass439.03
IUPAC Name3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline
SMILESCOc1cc(OC)nc(Oc2cccc(Cl)c2CNc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H16Cl3N3O3/c1-26-17-9-18(27-2)25-19(24-17)28-16-5-3-4-13(20)12(16)10-23-11-6-7-14(21)15(22)8-11/h3-9,23H,10H2,1-2H3
InChIKeySWPNKVLSEOFKIO-UHFFFAOYSA-N
XLogP5.86
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63993150
5-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylphenol
CID 107700839
N-[(2-chloro-6-methoxyphenyl)methyl]-4-iodoaniline
CID 104815730
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorophenol
CID 104816016
2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxybenzaldehyde
CID 15612007
3,4-dichloro-N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 23996472
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 103292573
4-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-2-carbonitrile
CID 103292568
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
CID 115884786
2-N-[(2-chloro-6-methoxyphenyl)methyl]-6-methoxypyridine-2,3-diamine
CID 103291754
5-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-2-carbonitrile
CID 103292558

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline (CID 102206413) is 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline is COc1cc(OC)nc(Oc2cccc(Cl)c2CNc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline?
The InChIKey is SWPNKVLSEOFKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O3/c1-26-17-9-18(27-2)25-19(24-17)28-16-5-3-4-13(20)12(16)10-23-11-6-7-14(21)15(22)8-11/h3-9,23H,10H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline?
3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline has a molecular weight of 440.71 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methyl]aniline is sourced from PubChem (CID 102206413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).