methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate

C13H13ClN4O2 — CID 71092931

IUPACmethyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ncnc(N)c2Cl)c1
InChIInChI=1S/C13H13ClN4O2/c1-20-13(19)9-4-2-3-8(5-9)6-16-12-10(14)11(15)17-7-18-12/h2-5,7H,6H2,1H3,(H3,15,16,17,18)
InChIKeyDUEOBHJYXCXGAG-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.11
Rot. Bonds4

About methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate

methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate (PubChem CID 71092931) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
PubChem CID71092931
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Namemethyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ncnc(N)c2Cl)c1
InChIInChI=1S/C13H13ClN4O2/c1-20-13(19)9-4-2-3-8(5-9)6-16-12-10(14)11(15)17-7-18-12/h2-5,7H,6H2,1H3,(H3,15,16,17,18)
InChIKeyDUEOBHJYXCXGAG-UHFFFAOYSA-N
XLogP2.11
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
CID 19610621
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
3-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 71092919
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-(acetamidomethyl)benzoate
CID 20717921
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
3-[[(7-aminopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]-N-ethylbenzamide
CID 133409598
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 22542814

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate (CID 71092931) is methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate is COC(=O)c1cccc(CNc2ncnc(N)c2Cl)c1.
What is the InChIKey of methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate?
The InChIKey is DUEOBHJYXCXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-20-13(19)9-4-2-3-8(5-9)6-16-12-10(14)11(15)17-7-18-12/h2-5,7H,6H2,1H3,(H3,15,16,17,18).
What are the key properties of methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate?
methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate has a molecular weight of 292.73 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 71092931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).