1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea

C21H16F6N4O3 — CID 2805967

IUPAC1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1
InChIInChI=1S/C21H16F6N4O3/c22-20(23,24)11-33-14-6-7-17(34-12-21(25,26)27)15(10-14)16-8-9-28-18(30-16)31-19(32)29-13-4-2-1-3-5-13/h1-10H,11-12H2,(H2,28,29,30,31,32)
InChIKeyWYMPVYOKPMJWMI-UHFFFAOYSA-N
MW486.37 g/mol
LogP5.67
Rot. Bonds7

About 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea

1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea (PubChem CID 2805967) has the molecular formula C21H16F6N4O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea
PubChem CID2805967
Molecular FormulaC21H16F6N4O3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC Name1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1
InChIInChI=1S/C21H16F6N4O3/c22-20(23,24)11-33-14-6-7-17(34-12-21(25,26)27)15(10-14)16-8-9-28-18(30-16)31-19(32)29-13-4-2-1-3-5-13/h1-10H,11-12H2,(H2,28,29,30,31,32)
InChIKeyWYMPVYOKPMJWMI-UHFFFAOYSA-N
XLogP5.67
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Zotiraciclib
CID 16739650
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
(4-Pyridin-4-yl-pyrimidin-2-yl)-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 9799152
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16070059
(16E)-11-(2-methoxyethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739432
CID 16739512
CID 16739512
(16E)-22-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739678
(16E)-14-(cyclopropylmethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739706
(16E)-14-(2-methylpropyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739709
(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739710
(16E)-11-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739742

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea?
The IUPAC name of 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea (CID 2805967) is 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea?
The canonical SMILES for 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1.
What is the InChIKey of 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea?
The InChIKey is WYMPVYOKPMJWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3/c22-20(23,24)11-33-14-6-7-17(34-12-21(25,26)27)15(10-14)16-8-9-28-18(30-16)31-19(32)29-13-4-2-1-3-5-13/h1-10H,11-12H2,(H2,28,29,30,31,32).
What are the key properties of 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea?
1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea has a molecular weight of 486.37 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-3-phenylurea is sourced from PubChem (CID 2805967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).