6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide

C15H21N7O3 — CID 174072630

IUPAC6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide
SMILESC/N=C/C(C(=O)Nc1cccc(C(=O)N/N=C\N(C)C)n1)=C(N)OC
InChIInChI=1S/C15H21N7O3/c1-17-8-10(13(16)25-4)14(23)20-12-7-5-6-11(19-12)15(24)21-18-9-22(2)3/h5-9H,16H2,1-4H3,(H,21,24)(H,19,20,23)/b13-10?,17-8+,18-9-
InChIKeyYUUBPUZBGORBRX-HRRKUCNZSA-N
MW347.38 g/mol
LogP-0.23
Rot. Bonds7

About 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide

6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide (PubChem CID 174072630) has the molecular formula C15H21N7O3 and a molecular weight of 347.38 g/mol. Its IUPAC name is 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide
PubChem CID174072630
Molecular FormulaC15H21N7O3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide
SMILESC/N=C/C(C(=O)Nc1cccc(C(=O)N/N=C\N(C)C)n1)=C(N)OC
InChIInChI=1S/C15H21N7O3/c1-17-8-10(13(16)25-4)14(23)20-12-7-5-6-11(19-12)15(24)21-18-9-22(2)3/h5-9H,16H2,1-4H3,(H,21,24)(H,19,20,23)/b13-10?,17-8+,18-9-
InChIKeyYUUBPUZBGORBRX-HRRKUCNZSA-N
XLogP-0.23
TPSA134.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide?
The IUPAC name of 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide (CID 174072630) is 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide is C/N=C/C(C(=O)Nc1cccc(C(=O)N/N=C\N(C)C)n1)=C(N)OC.
What is the InChIKey of 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide?
The InChIKey is YUUBPUZBGORBRX-HRRKUCNZSA-N. The full InChI is InChI=1S/C15H21N7O3/c1-17-8-10(13(16)25-4)14(23)20-12-7-5-6-11(19-12)15(24)21-18-9-22(2)3/h5-9H,16H2,1-4H3,(H,21,24)(H,19,20,23)/b13-10?,17-8+,18-9-.
What are the key properties of 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide?
6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide has a molecular weight of 347.38 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-amino-3-methoxy-2-(methyliminomethyl)prop-2-enoyl]amino]-N-[(Z)-dimethylaminomethylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 174072630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).