3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal

C33H50N10O2 — CID 144617535

IUPAC3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal
SMILESCC.CNC.Cc1nc(/N=C\N)nc(C)c1CCC(N)=O.O=CCCCCCCc1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C19H22N4O.C10H15N5O.C2H7N.C2H6/c24-14-5-3-1-2-4-7-19-20-15-18(22-19)16-8-10-17(11-9-16)23-13-6-12-21-23;1-6-8(3-4-9(12)16)7(2)15-10(14-6)13-5-11;1-3-2;1-2/h6,8-15H,1-5,7H2,(H,20,22);5H,3-4H2,1-2H3,(H2,12,16)(H2,11,13,14,15);3H,1-2H3;1-2H3
InChIKeyZBNRHYIFRDYLQD-UHFFFAOYSA-N
MW618.83 g/mol
LogP4.95
Rot. Bonds13

About 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal

3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal (PubChem CID 144617535) has the molecular formula C33H50N10O2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal.

Molecular Properties

Compound Name3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal
PubChem CID144617535
Molecular FormulaC33H50N10O2
Molecular Weight618.83 g/mol
Exact Mass618.41
IUPAC Name3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal
SMILESCC.CNC.Cc1nc(/N=C\N)nc(C)c1CCC(N)=O.O=CCCCCCCc1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C19H22N4O.C10H15N5O.C2H7N.C2H6/c24-14-5-3-1-2-4-7-19-20-15-18(22-19)16-8-10-17(11-9-16)23-13-6-12-21-23;1-6-8(3-4-9(12)16)7(2)15-10(14-6)13-5-11;1-3-2;1-2/h6,8-15H,1-5,7H2,(H,20,22);5H,3-4H2,1-2H3,(H2,12,16)(H2,11,13,14,15);3H,1-2H3;1-2H3
InChIKeyZBNRHYIFRDYLQD-UHFFFAOYSA-N
XLogP4.95
TPSA182.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.83
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal;1,3-thiazole-5-carboxamide
CID 144617636
2-imidazo[1,2-a]pyridin-3-ylacetamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal
CID 144617595
3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal
CID 144617541
8-[5-[4-(3,4-dihydropyrazol-2-yl)phenyl]-1H-imidazol-2-yl]octan-2-one
CID 144617626
(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
CID 90149608
(2S)-2-[3-(3-amino-3-oxopropyl)-2-ethylbenzimidazol-4-yl]-N-methyl-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
CID 118453327
4-(5-pyridin-4-yl-1H-imidazol-2-yl)butanoic acid
CID 116878677
4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazole-2-carboxamide
CID 68510393
5-(5-phenyl-1H-imidazol-2-yl)pentan-1-amine
CID 43651216
2-[4-(4-pyrazol-1-ylphenyl)phenyl]sulfanylacetamide
CID 50958751
4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide
CID 123457221
5-amino-3-methyl-1,2-thiazole-4-carbaldehyde;methylamino N-[(E)-3-oxoprop-1-enyl]methanimidothioate;N-methyl-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentan-1-amine
CID 155705166

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?
The IUPAC name of 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal (CID 144617535) is 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal.
What is the SMILES notation for 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?
The canonical SMILES for 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal is CC.CNC.Cc1nc(/N=C\N)nc(C)c1CCC(N)=O.O=CCCCCCCc1ncc(-c2ccc(-n3cccn3)cc2)[nH]1.
What is the InChIKey of 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?
The InChIKey is ZBNRHYIFRDYLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.C10H15N5O.C2H7N.C2H6/c24-14-5-3-1-2-4-7-19-20-15-18(22-19)16-8-10-17(11-9-16)23-13-6-12-21-23;1-6-8(3-4-9(12)16)7(2)15-10(14-6)13-5-11;1-3-2;1-2/h6,8-15H,1-5,7H2,(H,20,22);5H,3-4H2,1-2H3,(H2,12,16)(H2,11,13,14,15);3H,1-2H3;1-2H3.
What are the key properties of 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?
3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal has a molecular weight of 618.83 g/mol, XLogP of 4.95, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-aminomethylideneamino]-4,6-dimethylpyrimidin-5-yl]propanamide;ethane;N-methylmethanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal is sourced from PubChem (CID 144617535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).