methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate

C20H18ClFN4O4 — CID 174475961

IUPACmethyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(Nc2nc(NCl)c(F)c(-c3ccc(O)c(C)c3)n2)c1OC
InChIInChI=1S/C20H18ClFN4O4/c1-10-9-11(7-8-14(10)27)16-15(22)18(26-21)25-20(24-16)23-13-6-4-5-12(17(13)29-2)19(28)30-3/h4-9,27H,1-3H3,(H2,23,24,25,26)
InChIKeyPKGPDNAOKZQRBC-UHFFFAOYSA-N
MW432.84 g/mol
LogP4.40
Rot. Bonds6

About methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate

methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate (PubChem CID 174475961) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate
PubChem CID174475961
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Namemethyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(Nc2nc(NCl)c(F)c(-c3ccc(O)c(C)c3)n2)c1OC
InChIInChI=1S/C20H18ClFN4O4/c1-10-9-11(7-8-14(10)27)16-15(22)18(26-21)25-20(24-16)23-13-6-4-5-12(17(13)29-2)19(28)30-3/h4-9,27H,1-3H3,(H2,23,24,25,26)
InChIKeyPKGPDNAOKZQRBC-UHFFFAOYSA-N
XLogP4.40
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate (CID 174475961) is methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate is COC(=O)c1cccc(Nc2nc(NCl)c(F)c(-c3ccc(O)c(C)c3)n2)c1OC.
What is the InChIKey of methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate?
The InChIKey is PKGPDNAOKZQRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-10-9-11(7-8-14(10)27)16-15(22)18(26-21)25-20(24-16)23-13-6-4-5-12(17(13)29-2)19(28)30-3/h4-9,27H,1-3H3,(H2,23,24,25,26).
What are the key properties of methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate?
methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate has a molecular weight of 432.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate is sourced from PubChem (CID 174475961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).