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

C19H17F4N7O3 — CID 90314866

IUPAC6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
SMILESCNC(N)=O.O=C(O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H11F4N5O2.C2H6N2O/c18-11-2-1-3-23-13(11)8-24-14-5-12(16(27)28)25-15(26-14)9-4-10(7-22-6-9)17(19,20)21;1-4-2(3)5/h1-7H,8H2,(H,27,28)(H,24,25,26);1H3,(H3,3,4,5)
InChIKeyOMIXOGOSACJNOZ-UHFFFAOYSA-N
MW467.38 g/mol
LogP2.69
Rot. Bonds5

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

6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea (PubChem CID 90314866) has the molecular formula C19H17F4N7O3 and a molecular weight of 467.38 g/mol. Its IUPAC name is 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea.

Molecular Properties

Compound Name6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
PubChem CID90314866
Molecular FormulaC19H17F4N7O3
Molecular Weight467.38 g/mol
Exact Mass467.13
IUPAC Name6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
SMILESCNC(N)=O.O=C(O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H11F4N5O2.C2H6N2O/c18-11-2-1-3-23-13(11)8-24-14-5-12(16(27)28)25-15(26-14)9-4-10(7-22-6-9)17(19,20)21;1-4-2(3)5/h1-7H,8H2,(H,27,28)(H,24,25,26);1H3,(H3,3,4,5)
InChIKeyOMIXOGOSACJNOZ-UHFFFAOYSA-N
XLogP2.69
TPSA156.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
The IUPAC name of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea (CID 90314866) is 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea.
What is the SMILES notation for 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
The canonical SMILES for 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea is CNC(N)=O.O=C(O)c1cc(NCc2ncccc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
The InChIKey is OMIXOGOSACJNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O2.C2H6N2O/c18-11-2-1-3-23-13(11)8-24-14-5-12(16(27)28)25-15(26-14)9-4-10(7-22-6-9)17(19,20)21;1-4-2(3)5/h1-7H,8H2,(H,27,28)(H,24,25,26);1H3,(H3,3,4,5).
What are the key properties of 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea?
6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea has a molecular weight of 467.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea is sourced from PubChem (CID 90314866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).