1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide

C11H16IN5O — CID 11142946

IUPAC1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide
SMILESC[n+]1ccc(C(=O)NNC2=NCCCN2)cc1.[I-]
InChIInChI=1S/C11H15N5O.HI/c1-16-7-3-9(4-8-16)10(17)14-15-11-12-5-2-6-13-11;/h3-4,7-8H,2,5-6H2,1H3,(H2,12,13,17);1H
InChIKeyHPSPJDVLSBRXII-UHFFFAOYSA-N
MW361.19 g/mol
LogP-3.90
Rot. Bonds1

About 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide

1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide (PubChem CID 11142946) has the molecular formula C11H16IN5O and a molecular weight of 361.19 g/mol. Its IUPAC name is 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide.

Molecular Properties

Compound Name1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide
PubChem CID11142946
Molecular FormulaC11H16IN5O
Molecular Weight361.19 g/mol
Exact Mass361.04
IUPAC Name1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide
SMILESC[n+]1ccc(C(=O)NNC2=NCCCN2)cc1.[I-]
InChIInChI=1S/C11H15N5O.HI/c1-16-7-3-9(4-8-16)10(17)14-15-11-12-5-2-6-13-11;/h3-4,7-8H,2,5-6H2,1H3,(H2,12,13,17);1H
InChIKeyHPSPJDVLSBRXII-UHFFFAOYSA-N
XLogP-3.90
TPSA69.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 5-3.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide
CID 10353883
N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propanehydrazide
CID 10012329
N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 14063729
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166
4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane
CID 167576537
4-chloro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82239946
methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
CID 101477525
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 59042636
N-methyl-3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide;hydroiodide
CID 110918662
3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid
CID 21306719

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide?
The IUPAC name of 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide (CID 11142946) is 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide.
What is the SMILES notation for 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide?
The canonical SMILES for 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide is C[n+]1ccc(C(=O)NNC2=NCCCN2)cc1.[I-].
What is the InChIKey of 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide?
The InChIKey is HPSPJDVLSBRXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O.HI/c1-16-7-3-9(4-8-16)10(17)14-15-11-12-5-2-6-13-11;/h3-4,7-8H,2,5-6H2,1H3,(H2,12,13,17);1H.
What are the key properties of 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide?
1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide has a molecular weight of 361.19 g/mol, XLogP of -3.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-1-ium-4-carbohydrazide iodide is sourced from PubChem (CID 11142946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).