methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate

C16H18N6O3 — CID 10545234

IUPACmethyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCC2Cc3c(N)nc(N)nc3NC2=O)cc1
InChIInChI=1S/C16H18N6O3/c1-25-15(24)8-2-4-10(5-3-8)19-7-9-6-11-12(17)20-16(18)22-13(11)21-14(9)23/h2-5,9,19H,6-7H2,1H3,(H5,17,18,20,21,22,23)
InChIKeyIKJCRACCUBBQQF-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.65
Rot. Bonds4

About methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate

methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate (PubChem CID 10545234) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate
PubChem CID10545234
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Namemethyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCC2Cc3c(N)nc(N)nc3NC2=O)cc1
InChIInChI=1S/C16H18N6O3/c1-25-15(24)8-2-4-10(5-3-8)19-7-9-6-11-12(17)20-16(18)22-13(11)21-14(9)23/h2-5,9,19H,6-7H2,1H3,(H5,17,18,20,21,22,23)
InChIKeyIKJCRACCUBBQQF-UHFFFAOYSA-N
XLogP0.65
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate with MolForge

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Related Compounds

Stk008107
CID 694929
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CID 1183964
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
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Ethyl 4-[(6-methylpyridin-2-yl)carbamoylamino]benzoate
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Methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate
CID 11304752
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
Methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189166
Methyl 3-[[4-amino-1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate (CID 10545234) is methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate is COC(=O)c1ccc(NCC2Cc3c(N)nc(N)nc3NC2=O)cc1.
What is the InChIKey of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate?
The InChIKey is IKJCRACCUBBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-25-15(24)8-2-4-10(5-3-8)19-7-9-6-11-12(17)20-16(18)22-13(11)21-14(9)23/h2-5,9,19H,6-7H2,1H3,(H5,17,18,20,21,22,23).
What are the key properties of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate?
methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate has a molecular weight of 342.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate is sourced from PubChem (CID 10545234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).