1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea

C23H23Cl3FN5O2 — CID 69211408

IUPAC1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
SMILESCC(Nc1nccc(N(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C23H23Cl3FN5O2/c1-13(23(2,3)34)30-21-28-9-8-20(31-21)32(16-6-4-15(27)5-7-16)22(33)29-12-17-18(25)10-14(24)11-19(17)26/h4-11,13,34H,12H2,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyQBRMKWJTBNVDPC-UHFFFAOYSA-N
MW526.83 g/mol
LogP6.20
Rot. Bonds7

About 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea

1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea (PubChem CID 69211408) has the molecular formula C23H23Cl3FN5O2 and a molecular weight of 526.83 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
PubChem CID69211408
Molecular FormulaC23H23Cl3FN5O2
Molecular Weight526.83 g/mol
Exact Mass525.09
IUPAC Name1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
SMILESCC(Nc1nccc(N(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C23H23Cl3FN5O2/c1-13(23(2,3)34)30-21-28-9-8-20(31-21)32(16-6-4-15(27)5-7-16)22(33)29-12-17-18(25)10-14(24)11-19(17)26/h4-11,13,34H,12H2,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyQBRMKWJTBNVDPC-UHFFFAOYSA-N
XLogP6.20
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea (CID 69211408) is 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea is CC(Nc1nccc(N(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)c2ccc(F)cc2)n1)C(C)(C)O.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea?
The InChIKey is QBRMKWJTBNVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3FN5O2/c1-13(23(2,3)34)30-21-28-9-8-20(31-21)32(16-6-4-15(27)5-7-16)22(33)29-12-17-18(25)10-14(24)11-19(17)26/h4-11,13,34H,12H2,1-3H3,(H,29,33)(H,28,30,31).
What are the key properties of 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea?
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea has a molecular weight of 526.83 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea is sourced from PubChem (CID 69211408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).