1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine

C12H19N4+ — CID 123954047

IUPAC1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine
SMILESC=NC=C(C=CC)C1C=CN(C)C(N)=[N+]1C
InChIInChI=1S/C12H18N4/c1-5-6-10(9-14-2)11-7-8-15(3)12(13)16(11)4/h5-9,11,13H,2H2,1,3-4H3/p+1
InChIKeyGZNHPPIVZCYVAK-UHFFFAOYSA-O
MW219.31 g/mol
LogP0.93
Rot. Bonds3

About 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine

1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine (PubChem CID 123954047) has the molecular formula C12H19N4+ and a molecular weight of 219.31 g/mol. Its IUPAC name is 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine
PubChem CID123954047
Molecular FormulaC12H19N4+
Molecular Weight219.31 g/mol
Exact Mass219.16
IUPAC Name1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine
SMILESC=NC=C(C=CC)C1C=CN(C)C(N)=[N+]1C
InChIInChI=1S/C12H18N4/c1-5-6-10(9-14-2)11-7-8-15(3)12(13)16(11)4/h5-9,11,13H,2H2,1,3-4H3/p+1
InChIKeyGZNHPPIVZCYVAK-UHFFFAOYSA-O
XLogP0.93
TPSA44.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;5-[(E)-but-1-enyl]-3-methyl-4H-pyrimidine
CID 67633893
5-[(Z)-but-1-enyl]-4-methyl-1,4-dihydropyrimidine
CID 123831511
4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,4-dihydropyrimidine
CID 124198945
4-ethenyl-5-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
CID 156099114
N'-[(Z)-1-(1-ethyl-2-methyl-2H-pyridin-4-yl)-1-(methylamino)prop-1-en-2-yl]methanimidamide
CID 170069099
N-ethyl-1-(2-methyl-4-propan-2-yl-2H-pyridin-1-yl)methanimine
CID 170615933
(3E)-3-(3-methyl-4H-pyrimidin-5-yl)penta-1,3-dien-2-amine
CID 174246762
2-[(E)-cyclohexa-2,4-dien-1-ylidene(dimethylamino)methyl]-1-methylideneguanidine
CID 142229286

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine?
The IUPAC name of 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine (CID 123954047) is 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine.
What is the SMILES notation for 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine?
The canonical SMILES for 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine is C=NC=C(C=CC)C1C=CN(C)C(N)=[N+]1C.
What is the InChIKey of 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine?
The InChIKey is GZNHPPIVZCYVAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N4/c1-5-6-10(9-14-2)11-7-8-15(3)12(13)16(11)4/h5-9,11,13H,2H2,1,3-4H3/p+1.
What are the key properties of 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine?
1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine has a molecular weight of 219.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[1-(methylideneamino)penta-1,3-dien-2-yl]-4H-pyrimidin-3-ium-2-amine is sourced from PubChem (CID 123954047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).