6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea

C20H17F5N6O3 — CID 71186154

IUPAC6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
SMILESCNC(N)=O.O=C(O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11F5N4O2.C2H6N2O/c19-12-2-1-9(13(20)4-12)7-25-15-5-14(17(28)29)26-16(27-15)10-3-11(8-24-6-10)18(21,22)23;1-4-2(3)5/h1-6,8H,7H2,(H,28,29)(H,25,26,27);1H3,(H3,3,4,5)
InChIKeyJLPFFHULCLIWCQ-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.43
Rot. Bonds5

About 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea

6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea (PubChem CID 71186154) has the molecular formula C20H17F5N6O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
PubChem CID71186154
Molecular FormulaC20H17F5N6O3
Molecular Weight484.39 g/mol
Exact Mass484.13
IUPAC Name6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
SMILESCNC(N)=O.O=C(O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H11F5N4O2.C2H6N2O/c19-12-2-1-9(13(20)4-12)7-25-15-5-14(17(28)29)26-16(27-15)10-3-11(8-24-6-10)18(21,22)23;1-4-2(3)5/h1-6,8H,7H2,(H,28,29)(H,25,26,27);1H3,(H3,3,4,5)
InChIKeyJLPFFHULCLIWCQ-UHFFFAOYSA-N
XLogP3.43
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
The IUPAC name of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea (CID 71186154) is 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
The canonical SMILES for 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea is CNC(N)=O.O=C(O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
The InChIKey is JLPFFHULCLIWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O2.C2H6N2O/c19-12-2-1-9(13(20)4-12)7-25-15-5-14(17(28)29)26-16(27-15)10-3-11(8-24-6-10)18(21,22)23;1-4-2(3)5/h1-6,8H,7H2,(H,28,29)(H,25,26,27);1H3,(H3,3,4,5).
What are the key properties of 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea has a molecular weight of 484.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea is sourced from PubChem (CID 71186154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).