methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate

C23H21FN4O6 — CID 123438813

IUPACmethyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)(O)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1
InChIInChI=1S/C23H21FN4O6/c1-13-9-14(3-8-17(13)24)11-25-20(29)18-10-19(27-12-26-18)21(30)28-23(32,33)16-6-4-15(5-7-16)22(31)34-2/h3-10,12,32-33H,11H2,1-2H3,(H,25,29)(H,28,30)
InChIKeyNZHWQMSNZJMJDL-UHFFFAOYSA-N
MW468.44 g/mol
LogP1.17
Rot. Bonds7

About methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate

methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate (PubChem CID 123438813) has the molecular formula C23H21FN4O6 and a molecular weight of 468.44 g/mol. Its IUPAC name is methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate
PubChem CID123438813
Molecular FormulaC23H21FN4O6
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Namemethyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)(O)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1
InChIInChI=1S/C23H21FN4O6/c1-13-9-14(3-8-17(13)24)11-25-20(29)18-10-19(27-12-26-18)21(30)28-23(32,33)16-6-4-15(5-7-16)22(31)34-2/h3-10,12,32-33H,11H2,1-2H3,(H,25,29)(H,28,30)
InChIKeyNZHWQMSNZJMJDL-UHFFFAOYSA-N
XLogP1.17
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
US8822534, Example 5-12
CID 59607908
4-[[3-[[[6-(Aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride
CID 135186030
4-({[6-(3-Methoxy-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 10202288
Benzoic acid, 4-((2,3-dioxo-4-((4-(2-pyrimidinylamino)phenyl)methyl)-1-piperazinyl)methyl)-, methyl ester
CID 3060253
3-(2-Methoxypyrimidin-5-yl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 164628065
Methyl 4-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}carbamoyl)benzoate
CID 91631384
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 10005253
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 10048704

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate?
The IUPAC name of methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate (CID 123438813) is methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate?
The canonical SMILES for methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate is COC(=O)c1ccc(C(O)(O)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1.
What is the InChIKey of methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate?
The InChIKey is NZHWQMSNZJMJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O6/c1-13-9-14(3-8-17(13)24)11-25-20(29)18-10-19(27-12-26-18)21(30)28-23(32,33)16-6-4-15(5-7-16)22(31)34-2/h3-10,12,32-33H,11H2,1-2H3,(H,25,29)(H,28,30).
What are the key properties of methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate?
methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate has a molecular weight of 468.44 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-dihydroxymethyl]benzoate is sourced from PubChem (CID 123438813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).