but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate

C19H32FN7O — CID 142996610

IUPACbut-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
SMILESC=CCC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)OC)C1.[H]/N=C/CF
InChIInChI=1S/C13H20N6O.C4H8.C2H4FN/c1-3-4-11-7-19(17-13(14)20-2)10-16-12(11)8-18-6-5-15-9-18;1-3-4-2;3-1-2-4/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,14,17);3H,1,4H2,2H3;2,4H,1H2/b;;4-2+
InChIKeyDRSJQHWRZBQJTD-KVDNZAPZSA-N
MW393.51 g/mol
LogP3.35
Rot. Bonds7

About but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate

but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate (PubChem CID 142996610) has the molecular formula C19H32FN7O and a molecular weight of 393.51 g/mol. Its IUPAC name is but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate.

Molecular Properties

Compound Namebut-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
PubChem CID142996610
Molecular FormulaC19H32FN7O
Molecular Weight393.51 g/mol
Exact Mass393.27
IUPAC Namebut-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
SMILESC=CCC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)OC)C1.[H]/N=C/CF
InChIInChI=1S/C13H20N6O.C4H8.C2H4FN/c1-3-4-11-7-19(17-13(14)20-2)10-16-12(11)8-18-6-5-15-9-18;1-3-4-2;3-1-2-4/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,14,17);3H,1,4H2,2H3;2,4H,1H2/b;;4-2+
InChIKeyDRSJQHWRZBQJTD-KVDNZAPZSA-N
XLogP3.35
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
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
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996742
N-[(Z)-but-1-enyl]-2-fluoroethanimine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
CID 142996601
N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide;ethane;2-fluoroethanimine;prop-1-ene
CID 142996605
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine
CID 142996616
ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996620
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
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
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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The IUPAC name of but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate (CID 142996610) is but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate.
What is the SMILES notation for but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The canonical SMILES for but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate is C=CCC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)OC)C1.[H]/N=C/CF.
What is the InChIKey of but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The InChIKey is DRSJQHWRZBQJTD-KVDNZAPZSA-N. The full InChI is InChI=1S/C13H20N6O.C4H8.C2H4FN/c1-3-4-11-7-19(17-13(14)20-2)10-16-12(11)8-18-6-5-15-9-18;1-3-4-2;3-1-2-4/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,14,17);3H,1,4H2,2H3;2,4H,1H2/b;;4-2+.
What are the key properties of but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate has a molecular weight of 393.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate is sourced from PubChem (CID 142996610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).