(2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate

C21H16F5N5O3 — CID 89371483

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
SMILESCNc1cc(N(C)C(=O)Nc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2C)ncn1
InChIInChI=1S/C21H16F5N5O3/c1-9-4-5-10(20(32)34-19-17(25)15(23)14(22)16(24)18(19)26)6-11(9)30-21(33)31(3)13-7-12(27-2)28-8-29-13/h4-8H,1-3H3,(H,30,33)(H,27,28,29)
InChIKeyUCSXPMXVAKZGHV-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.41
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate

(2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate (PubChem CID 89371483) has the molecular formula C21H16F5N5O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
PubChem CID89371483
Molecular FormulaC21H16F5N5O3
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
SMILESCNc1cc(N(C)C(=O)Nc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2C)ncn1
InChIInChI=1S/C21H16F5N5O3/c1-9-4-5-10(20(32)34-19-17(25)15(23)14(22)16(24)18(19)26)6-11(9)30-21(33)31(3)13-7-12(27-2)28-8-29-13/h4-8H,1-3H3,(H,30,33)(H,27,28,29)
InChIKeyUCSXPMXVAKZGHV-UHFFFAOYSA-N
XLogP4.41
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[(6-aminopyrimidin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-phenylbenzamide
CID 143416898
N-[3-[[[6-(2-aminoethylamino)pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11648796
[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
CID 66669972
N-[3-[[6-[methyl-[(2-methylphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 141137793
methyl 4-methyl-3-[(2,3,4,5-tetrafluorobenzoyl)amino]benzoate
CID 7920475
4-N,6-N-dimethyl-4-N-(2,4,5-trimethylphenyl)pyrimidine-4,6-diamine
CID 115265462
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,5-dicarboxylate
CID 11103094
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
N-(2,4-dimethylphenyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 62174274
methyl 3-[(6-fluoropyridine-3-carbonyl)amino]-4-methylbenzoate
CID 63972775
N-[4-methyl-3-[[methyl-[6-(N-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 91475620
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate (CID 89371483) is (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate is CNc1cc(N(C)C(=O)Nc2cc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2C)ncn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The InChIKey is UCSXPMXVAKZGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O3/c1-9-4-5-10(20(32)34-19-17(25)15(23)14(22)16(24)18(19)26)6-11(9)30-21(33)31(3)13-7-12(27-2)28-8-29-13/h4-8H,1-3H3,(H,30,33)(H,27,28,29).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate has a molecular weight of 481.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate is sourced from PubChem (CID 89371483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).