ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate

C28H52FN7O — CID 142996677

IUPACethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate
SMILESC/C=C\N=C\CF.C=N/C(=N\N1C=NC(Cn2ccnc2C)=C(CCC)C1)OC(C)C.CC.CC.CC
InChIInChI=1S/C17H26N6O.C5H8FN.3C2H6/c1-6-7-15-10-23(21-17(18-5)24-13(2)3)12-20-16(15)11-22-9-8-19-14(22)4;1-2-4-7-5-3-6;3*1-2/h8-9,12-13H,5-7,10-11H2,1-4H3;2,4-5H,3H2,1H3;3*1-2H3/b21-17+;4-2-,7-5+;;;
InChIKeyYKSSABZBAXZIBI-YLIFFFFZSA-N
MW521.77 g/mol
LogP7.63
Rot. Bonds8

About ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate

ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate (PubChem CID 142996677) has the molecular formula C28H52FN7O and a molecular weight of 521.77 g/mol. Its IUPAC name is ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate.

Molecular Properties

Compound Nameethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate
PubChem CID142996677
Molecular FormulaC28H52FN7O
Molecular Weight521.77 g/mol
Exact Mass521.42
IUPAC Nameethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate
SMILESC/C=C\N=C\CF.C=N/C(=N\N1C=NC(Cn2ccnc2C)=C(CCC)C1)OC(C)C.CC.CC.CC
InChIInChI=1S/C17H26N6O.C5H8FN.3C2H6/c1-6-7-15-10-23(21-17(18-5)24-13(2)3)12-20-16(15)11-22-9-8-19-14(22)4;1-2-4-7-5-3-6;3*1-2/h8-9,12-13H,5-7,10-11H2,1-4H3;2,4-5H,3H2,1H3;3*1-2H3/b21-17+;4-2-,7-5+;;;
InChIKeyYKSSABZBAXZIBI-YLIFFFFZSA-N
XLogP7.63
TPSA79.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996610
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine
CID 142996616
ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
CID 142996637
2-fluoro-N-[(Z)-pent-1-en-4-ynyl]ethanimine;2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide
CID 142996698
ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene
CID 142996707
1-fluoro-N-[(Z)-prop-1-enyl]propan-2-imine;2-hydroxy-2-methyl-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]propanimidamide
CID 142996727
ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]prop-1-en-2-amine
CID 142996735
(2S,6S)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-4-methyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine
CID 46990062
(2S*,6S*)-2,6-diallyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine
CID 133110523
methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996611

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The IUPAC name of ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate (CID 142996677) is ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate.
What is the SMILES notation for ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The canonical SMILES for ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate is C/C=C\N=C\CF.C=N/C(=N\N1C=NC(Cn2ccnc2C)=C(CCC)C1)OC(C)C.CC.CC.CC.
What is the InChIKey of ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The InChIKey is YKSSABZBAXZIBI-YLIFFFFZSA-N. The full InChI is InChI=1S/C17H26N6O.C5H8FN.3C2H6/c1-6-7-15-10-23(21-17(18-5)24-13(2)3)12-20-16(15)11-22-9-8-19-14(22)4;1-2-4-7-5-3-6;3*1-2/h8-9,12-13H,5-7,10-11H2,1-4H3;2,4-5H,3H2,1H3;3*1-2H3/b21-17+;4-2-,7-5+;;;.
What are the key properties of ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate has a molecular weight of 521.77 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate is sourced from PubChem (CID 142996677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).