1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea

C17H12F3N5O2 — CID 127035009

IUPAC1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccncc1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)27-15-2-1-11(12-8-22-10-23-9-12)7-14(15)25-16(26)24-13-3-5-21-6-4-13/h1-10H,(H2,21,24,25,26)
InChIKeyDNLYYOZFQOZKAZ-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.08
Rot. Bonds4

About 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea

1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea (PubChem CID 127035009) has the molecular formula C17H12F3N5O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea
PubChem CID127035009
Molecular FormulaC17H12F3N5O2
Molecular Weight375.31 g/mol
Exact Mass375.09
IUPAC Name1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccncc1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)27-15-2-1-11(12-8-22-10-23-9-12)7-14(15)25-16(26)24-13-3-5-21-6-4-13/h1-10H,(H2,21,24,25,26)
InChIKeyDNLYYOZFQOZKAZ-UHFFFAOYSA-N
XLogP4.08
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Lexibulin
CID 11351021
Narmafotinib
CID 60162119
Pyridinyl pyrimidine 40
CID 11655925
SoRI 8897
CID 72509
6-[(2-Methoxy-5-methylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CID 457343
5-Ethyl-6-[[2-methoxy-5-(trifluoromethyl)anilino]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 462134
6-[(2-Difluoromethoxy-phenylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472852
N-(2-methoxy-5-methylphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 970826
4-(2-Methoxy-5-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10133128
4-(2,5-Dimethoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10156358
1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
CID 11223897
6-(pyridin-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11381980

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea (CID 127035009) is 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F.
What is the InChIKey of 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea?
The InChIKey is DNLYYOZFQOZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2/c18-17(19,20)27-15-2-1-11(12-8-22-10-23-9-12)7-14(15)25-16(26)24-13-3-5-21-6-4-13/h1-10H,(H2,21,24,25,26).
What are the key properties of 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea?
1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea has a molecular weight of 375.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 127035009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).