methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C19H17ClN4O2 — CID 112860028

IUPACmethyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)ncn2)cc1
InChIInChI=1S/C19H17ClN4O2/c1-26-19(25)14-4-8-16(9-5-14)24-18-10-17(22-12-23-18)21-11-13-2-6-15(20)7-3-13/h2-10,12H,11H2,1H3,(H2,21,22,23,24)
InChIKeyTYUVYXMYXFYMKK-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.27
Rot. Bonds6

About methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112860028) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112860028
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Namemethyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)ncn2)cc1
InChIInChI=1S/C19H17ClN4O2/c1-26-19(25)14-4-8-16(9-5-14)24-18-10-17(22-12-23-18)21-11-13-2-6-15(20)7-3-13/h2-10,12H,11H2,1H3,(H2,21,22,23,24)
InChIKeyTYUVYXMYXFYMKK-UHFFFAOYSA-N
XLogP4.27
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-[(4-chlorophenyl)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
N-[4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860025
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112860045
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112860028) is methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is TYUVYXMYXFYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-26-19(25)14-4-8-16(9-5-14)24-18-10-17(22-12-23-18)21-11-13-2-6-15(20)7-3-13/h2-10,12H,11H2,1H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 368.82 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112860028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).