N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide

C13H18N6 — CID 142996603

IUPACN'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
SMILESC/C=C/C1=C(Cn2ccnc2)N=CN(/N=C(/C)N)C1
InChIInChI=1S/C13H18N6/c1-3-4-12-7-19(17-11(2)14)10-16-13(12)8-18-6-5-15-9-18/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17)/b4-3+
InChIKeyZREYTGIFZUXCJW-ONEGZZNKSA-N
MW258.33 g/mol
LogP1.35
Rot. Bonds4

About N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide

N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide (PubChem CID 142996603) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
PubChem CID142996603
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC NameN'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
SMILESC/C=C/C1=C(Cn2ccnc2)N=CN(/N=C(/C)N)C1
InChIInChI=1S/C13H18N6/c1-3-4-12-7-19(17-11(2)14)10-16-13(12)8-18-6-5-15-9-18/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17)/b4-3+
InChIKeyZREYTGIFZUXCJW-ONEGZZNKSA-N
XLogP1.35
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(imidazol-1-ylmethyl)-2-methyl-1H-pyrrolo[2,3-h]quinoline
CID 136244612
4-imidazol-1-yl-1-methyl-3,6-dihydro-2H-pyridine
CID 10678575
3-(3-imidazol-1-ylpropyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
CID 44428855
8-(3-imidazol-1-ylpropylamino)-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71002969
1-[2-[[[(Z)-5-fluorohex-3-en-2-yl]-methylamino]diazenyl]ethyl]imidazol-2-amine
CID 118890855
1-[(2E,4Z)-2-ethenyl-7,7,7-trifluorohepta-2,4-dienyl]-N-methylimidazol-4-amine
CID 134448195
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
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
1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030218
1-[1-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030220

Frequently Asked Questions

What is the IUPAC name of N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
The IUPAC name of N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide (CID 142996603) is N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide.
What is the SMILES notation for N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
The canonical SMILES for N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide is C/C=C/C1=C(Cn2ccnc2)N=CN(/N=C(/C)N)C1.
What is the InChIKey of N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
The InChIKey is ZREYTGIFZUXCJW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18N6/c1-3-4-12-7-19(17-11(2)14)10-16-13(12)8-18-6-5-15-9-18/h3-6,9-10H,7-8H2,1-2H3,(H2,14,17)/b4-3+.
What are the key properties of N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide?
N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide has a molecular weight of 258.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide is sourced from PubChem (CID 142996603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).