N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide

C17H28N6O — CID 142996708

IUPACN'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide
SMILESCCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(CCC)OC)C1
InChIInChI=1S/C17H28N6O/c1-4-6-14-10-23(21-17(18)16(24-3)7-5-2)13-20-15(14)11-22-9-8-19-12-22/h8-9,12-13,16H,4-7,10-11H2,1-3H3,(H2,18,21)
InChIKeyWFEWHBDGNHOTOX-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.37
Rot. Bonds9

About N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide

N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide (PubChem CID 142996708) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide.

Molecular Properties

Compound NameN'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide
PubChem CID142996708
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC NameN'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide
SMILESCCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(CCC)OC)C1
InChIInChI=1S/C17H28N6O/c1-4-6-14-10-23(21-17(18)16(24-3)7-5-2)13-20-15(14)11-22-9-8-19-12-22/h8-9,12-13,16H,4-7,10-11H2,1-3H3,(H2,18,21)
InChIKeyWFEWHBDGNHOTOX-UHFFFAOYSA-N
XLogP2.37
TPSA81.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol
CID 142996720
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
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
methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996611
propan-2-yl N-methylidene-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996678
6-(Imidazol-1-ylmethyl)-3-(2-methoxyethanimidoyl)-5-propylpyrimidin-4-imine
CID 142996691
2-methoxy-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]ethanimidamide
CID 142996700
N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide
CID 142996718
2-hydroxy-2-methyl-N'-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]propanimidamide
CID 142996729

Frequently Asked Questions

What is the IUPAC name of N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide?
The IUPAC name of N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide (CID 142996708) is N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide.
What is the SMILES notation for N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide?
The canonical SMILES for N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide is CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(CCC)OC)C1.
What is the InChIKey of N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide?
The InChIKey is WFEWHBDGNHOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-4-6-14-10-23(21-17(18)16(24-3)7-5-2)13-20-15(14)11-22-9-8-19-12-22/h8-9,12-13,16H,4-7,10-11H2,1-3H3,(H2,18,21).
What are the key properties of N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide?
N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide has a molecular weight of 332.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide is sourced from PubChem (CID 142996708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).