methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate

C16H14ClFN6O2 — CID 18967297

IUPACmethyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C16H14ClFN6O2/c1-8(15(25)26-2)22-16-19-6-12-13(24-16)14(21-7-20-12)23-9-3-4-11(18)10(17)5-9/h3-8H,1-2H3,(H,19,22,24)(H,20,21,23)
InChIKeyANSNCGFXKSAYKC-UHFFFAOYSA-N
MW376.78 g/mol
LogP2.93
Rot. Bonds5

About methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate

methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate (PubChem CID 18967297) has the molecular formula C16H14ClFN6O2 and a molecular weight of 376.78 g/mol. Its IUPAC name is methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
PubChem CID18967297
Molecular FormulaC16H14ClFN6O2
Molecular Weight376.78 g/mol
Exact Mass376.09
IUPAC Namemethyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C16H14ClFN6O2/c1-8(15(25)26-2)22-16-19-6-12-13(24-16)14(21-7-20-12)23-9-3-4-11(18)10(17)5-9/h3-8H,1-2H3,(H,19,22,24)(H,20,21,23)
InChIKeyANSNCGFXKSAYKC-UHFFFAOYSA-N
XLogP2.93
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate with MolForge

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Related Compounds

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295
1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 19709330
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropane-1,3-diol
CID 19709142
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methyl-1-(5-methyl-1H-pyridazin-2-yl)propan-1-one
CID 151678803
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
4-N-(3-chlorophenyl)-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54064351
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate?
The IUPAC name of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate (CID 18967297) is methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate is COC(=O)C(C)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate?
The InChIKey is ANSNCGFXKSAYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O2/c1-8(15(25)26-2)22-16-19-6-12-13(24-16)14(21-7-20-12)23-9-3-4-11(18)10(17)5-9/h3-8H,1-2H3,(H,19,22,24)(H,20,21,23).
What are the key properties of methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate?
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate has a molecular weight of 376.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate is sourced from PubChem (CID 18967297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).