(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine

C15H20BrFN2 — CID 71006132

IUPAC(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine
SMILESCCCCC[C@@H]1CN=C(c2ccc(Br)cc2F)NC1
InChIInChI=1S/C15H20BrFN2/c1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17/h6-8,11H,2-5,9-10H2,1H3,(H,18,19)
InChIKeyVUQNSVMFDGKDPO-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.13
Rot. Bonds5

About (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine

(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 71006132) has the molecular formula C15H20BrFN2 and a molecular weight of 327.24 g/mol. Its IUPAC name is (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine
PubChem CID71006132
Molecular FormulaC15H20BrFN2
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Name(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine
SMILESCCCCC[C@@H]1CN=C(c2ccc(Br)cc2F)NC1
InChIInChI=1S/C15H20BrFN2/c1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17/h6-8,11H,2-5,9-10H2,1H3,(H,18,19)
InChIKeyVUQNSVMFDGKDPO-UHFFFAOYSA-N
XLogP4.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene
CID 58687490
5,13-dibromo-9-tetradecyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 90257174
7-bromo-2-pentyl-2,3-dihydrochromen-4-one
CID 114673094
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
2-bromo-6-(4-pentylcyclohexyl)naphthalene
CID 20500242
4-bromo-2-fluoro-1-(heptoxymethyl)benzene
CID 63457543
4-bromo-2-fluoro-1-(4-propylphenyl)benzene
CID 22717506
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-methylbenzene
CID 67731127
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine (CID 71006132) is (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine is CCCCC[C@@H]1CN=C(c2ccc(Br)cc2F)NC1.
What is the InChIKey of (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is VUQNSVMFDGKDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2/c1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17/h6-8,11H,2-5,9-10H2,1H3,(H,18,19).
What are the key properties of (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine?
(5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 327.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-bromo-2-fluorophenyl)-5-pentyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 71006132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).