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

C15H19F2N3 — CID 141432532

IUPACN-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C/C(=N\[C@@H](C)c2cc(F)cc(F)c2)NC1
InChIInChI=1S/C15H19F2N3/c1-10(2)20-5-4-15(18-9-20)19-11(3)12-6-13(16)8-14(17)7-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyODWRNCGSWHCMFT-NSHDSACASA-N
MW279.33 g/mol
LogP3.21
Rot. Bonds3

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

N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (PubChem CID 141432532) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.

Molecular Properties

Compound NameN-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
PubChem CID141432532
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC NameN-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C/C(=N\[C@@H](C)c2cc(F)cc(F)c2)NC1
InChIInChI=1S/C15H19F2N3/c1-10(2)20-5-4-15(18-9-20)19-11(3)12-6-13(16)8-14(17)7-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyODWRNCGSWHCMFT-NSHDSACASA-N
XLogP3.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.21
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
2-Methyl-4-phenyl-1,4-dihydropyrimidine
CID 70493140
2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione
CID 3404374
6-(2,4-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546183
6-(2,5-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546225
6-(2,6-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546382
6-(2,3-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546509
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The IUPAC name of N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (CID 141432532) is N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.
What is the SMILES notation for N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The canonical SMILES for N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is CC(C)N1C=C/C(=N\[C@@H](C)c2cc(F)cc(F)c2)NC1.
What is the InChIKey of N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The InChIKey is ODWRNCGSWHCMFT-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F2N3/c1-10(2)20-5-4-15(18-9-20)19-11(3)12-6-13(16)8-14(17)7-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine has a molecular weight of 279.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is sourced from PubChem (CID 141432532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).