3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

C18H24FN5O2 — CID 69112965

IUPAC3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCCNC(=O)N(c1ccc(F)cc1)c1ccnc(NC(C)C(C)(C)O)n1
InChIInChI=1S/C18H24FN5O2/c1-5-20-17(25)24(14-8-6-13(19)7-9-14)15-10-11-21-16(23-15)22-12(2)18(3,4)26/h6-12,26H,5H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyQVPZPCVZRWODDT-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.05
Rot. Bonds6

About 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (PubChem CID 69112965) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
PubChem CID69112965
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
SMILESCCNC(=O)N(c1ccc(F)cc1)c1ccnc(NC(C)C(C)(C)O)n1
InChIInChI=1S/C18H24FN5O2/c1-5-20-17(25)24(14-8-6-13(19)7-9-14)15-10-11-21-16(23-15)22-12(2)18(3,4)26/h6-12,26H,5H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyQVPZPCVZRWODDT-UHFFFAOYSA-N
XLogP3.05
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113489
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
CID 69211408
3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69208167
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
CID 69208185
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69273856
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69113893
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-propylurea
CID 69113269

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (CID 69112965) is 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is CCNC(=O)N(c1ccc(F)cc1)c1ccnc(NC(C)C(C)(C)O)n1.
What is the InChIKey of 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
The InChIKey is QVPZPCVZRWODDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-5-20-17(25)24(14-8-6-13(19)7-9-14)15-10-11-21-16(23-15)22-12(2)18(3,4)26/h6-12,26H,5H2,1-4H3,(H,20,25)(H,21,22,23).
What are the key properties of 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea has a molecular weight of 361.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69112965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).