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

C13H20N6O — CID 142996611

IUPACmethyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
SMILESCCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)OC)C1
InChIInChI=1S/C13H20N6O/c1-3-4-11-7-19(17-13(14)20-2)10-16-12(11)8-18-6-5-15-9-18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,14,17)
InChIKeyUVOFQGPEPHJISN-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.16
Rot. Bonds5

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

methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate (PubChem CID 142996611) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
PubChem CID142996611
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Namemethyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
SMILESCCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)OC)C1
InChIInChI=1S/C13H20N6O/c1-3-4-11-7-19(17-13(14)20-2)10-16-12(11)8-18-6-5-15-9-18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,14,17)
InChIKeyUVOFQGPEPHJISN-UHFFFAOYSA-N
XLogP1.16
TPSA81.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.16
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

8-(3-Fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996713
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996742
5-(2-imidazol-1-ylethyl)-3,6-dimethyl-4H-pyrimidine
CID 70583982
but-1-ene;2-fluoroethanimine;methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996610
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
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
5-(3-Imidazol-1-ylbutyl)pyrazole-3,3-diamine
CID 174853932
N'-[6-(imidazol-1-ylmethyl)-5-[(E)-prop-1-enyl]-4H-pyrimidin-3-yl]ethanimidamide
CID 142996603
methyl-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]cyanamide
CID 142996613
7-(Imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996631
(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
CID 142996638
7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996655

Frequently Asked Questions

What is the IUPAC name of methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The IUPAC name of methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate (CID 142996611) is methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate.
What is the SMILES notation for methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The canonical SMILES for methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate is CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)OC)C1.
What is the InChIKey of methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
The InChIKey is UVOFQGPEPHJISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-3-4-11-7-19(17-13(14)20-2)10-16-12(11)8-18-6-5-15-9-18/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,14,17).
What are the key properties of methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate?
methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate has a molecular weight of 276.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate is sourced from PubChem (CID 142996611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).