methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C20H19ClN4O3 — CID 112860294

IUPACmethyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(NCc3ccc(OC)cc3)ncn2)c1
InChIInChI=1S/C20H19ClN4O3/c1-27-15-6-3-13(4-7-15)11-22-18-10-19(24-12-23-18)25-17-9-14(20(26)28-2)5-8-16(17)21/h3-10,12H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeyWCDMANFTTDWUQT-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.28
Rot. Bonds7

About methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112860294) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112860294
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(NCc3ccc(OC)cc3)ncn2)c1
InChIInChI=1S/C20H19ClN4O3/c1-27-15-6-3-13(4-7-15)11-22-18-10-19(24-12-23-18)25-17-9-14(20(26)28-2)5-8-16(17)21/h3-10,12H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeyWCDMANFTTDWUQT-UHFFFAOYSA-N
XLogP4.28
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
4-N-(2,3-dichlorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860320
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
6-N-[(4-methoxyphenyl)methyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112860328
4-[[[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-N,N-dimethylbenzamide
CID 167755546
methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866870
methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170
4-N-(2-bromophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860302
methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858153
methyl 4-chloro-3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952737

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112860294) is methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cc(NCc3ccc(OC)cc3)ncn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is WCDMANFTTDWUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-27-15-6-3-13(4-7-15)11-22-18-10-19(24-12-23-18)25-17-9-14(20(26)28-2)5-8-16(17)21/h3-10,12H,11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 398.85 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112860294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).