N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine

C15H19ClFN3 — CID 141432523

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C(F)/C(=N/[C@@H](C)c2cccc(Cl)c2)NC1
InChIInChI=1S/C15H19ClFN3/c1-10(2)20-8-14(17)15(18-9-20)19-11(3)12-5-4-6-13(16)7-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyGEWQTQAMTTXRTL-NSHDSACASA-N
MW295.79 g/mol
LogP3.88
Rot. Bonds3

About N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine

N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (PubChem CID 141432523) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
PubChem CID141432523
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C(F)/C(=N/[C@@H](C)c2cccc(Cl)c2)NC1
InChIInChI=1S/C15H19ClFN3/c1-10(2)20-8-14(17)15(18-9-20)19-11(3)12-5-4-6-13(16)7-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyGEWQTQAMTTXRTL-NSHDSACASA-N
XLogP3.88
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-2-methylphenyl)-6-N-(2-fluoroethyl)-1,4-dihydropyrimidine-2,6-diamine
CID 118567960
6-(3-chloro-4-fluorophenyl)-N,8-diethyl-4-methyl-1,3,5,8a-tetrahydropyrido[2,3-d]pyrimidin-2-imine
CID 136383460
2-(3-chloro-2-fluorophenyl)-1H-pyrimidine-2,4-diamine
CID 136395210
2-(3-chloro-4-fluorophenyl)-1H-pyrimidine-2,4-diamine
CID 136395234
2-(5-chloro-2-fluorophenyl)-1H-pyrimidine-2,4-diamine
CID 136395249
N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide
CID 139453774
5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
CID 140812242
N-[(1S)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
CID 141432527
N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
CID 141432532
3-(2,2-difluoroethyl)-N-[(1S)-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
CID 141432534
3-propan-2-yl-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyrimidin-6-imine
CID 141432535
N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
CID 141432536

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (CID 141432523) is N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is CC(C)N1C=C(F)/C(=N/[C@@H](C)c2cccc(Cl)c2)NC1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The InChIKey is GEWQTQAMTTXRTL-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-10(2)20-8-14(17)15(18-9-20)19-11(3)12-5-4-6-13(16)7-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine has a molecular weight of 295.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-5-fluoro-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is sourced from PubChem (CID 141432523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).