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

C15H20FN3 — CID 140812242

IUPAC5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C(F)/C(=N/[C@@H](C)c2ccccc2)NC1
InChIInChI=1S/C15H20FN3/c1-11(2)19-9-14(16)15(17-10-19)18-12(3)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeySOUQFZINIHLAAQ-LBPRGKRZSA-N
MW261.34 g/mol
LogP3.23
Rot. Bonds3

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

5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (PubChem CID 140812242) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.

Molecular Properties

Compound Name5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
PubChem CID140812242
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C(F)/C(=N/[C@@H](C)c2ccccc2)NC1
InChIInChI=1S/C15H20FN3/c1-11(2)19-9-14(16)15(17-10-19)18-12(3)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeySOUQFZINIHLAAQ-LBPRGKRZSA-N
XLogP3.23
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.23
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

Pyrimidine, 2-benzylimino-1,2-dihydro-1-isopropyl-
CID 171384474
4-Phenyl-1,4-dihydropyrimidine
CID 19807438
2-Methyl-4-phenyl-1,4-dihydropyrimidine
CID 70493140
2-Benzyl-1-butyl-3-propan-2-ylguanidine
CID 75533287
1-Benzyl-2-methyl-3-propan-2-ylguanidine
CID 95768795
N-(2,2,2-trifluoro-1-phenylethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20552316
1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine
CID 21492988
1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine
CID 53975486
2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
CID 66758030
4-(4-fluorophenyl)-2-methyl-N-(piperazin-1-ylmethyl)-1H-pyrimidin-4-amine
CID 67712976
N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-propyl-1H-pyrimidin-4-amine
CID 67713014
N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine
CID 67713023

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The IUPAC name of 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (CID 140812242) is 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.
What is the SMILES notation for 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The canonical SMILES for 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is CC(C)N1C=C(F)/C(=N/[C@@H](C)c2ccccc2)NC1.
What is the InChIKey of 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The InChIKey is SOUQFZINIHLAAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FN3/c1-11(2)19-9-14(16)15(17-10-19)18-12(3)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine has a molecular weight of 261.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1S)-1-phenylethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is sourced from PubChem (CID 140812242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).