N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide

C18H25N7O — CID 145099774

IUPACN-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide
SMILES[H]/N=C/c1cc(NC=O)nc(CNCCN(C)C)c1Nc1ccnc(C)c1
InChIInChI=1S/C18H25N7O/c1-13-8-15(4-5-21-13)23-18-14(10-19)9-17(22-12-26)24-16(18)11-20-6-7-25(2)3/h4-5,8-10,12,19-20H,6-7,11H2,1-3H3,(H,21,23)(H,22,24,26)/b19-10+
InChIKeyIVRQOFJFQIHTAK-VXLYETTFSA-N
MW355.45 g/mol
LogP1.75
Rot. Bonds10

About N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide

N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide (PubChem CID 145099774) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide.

Molecular Properties

Compound NameN-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide
PubChem CID145099774
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC NameN-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide
SMILES[H]/N=C/c1cc(NC=O)nc(CNCCN(C)C)c1Nc1ccnc(C)c1
InChIInChI=1S/C18H25N7O/c1-13-8-15(4-5-21-13)23-18-14(10-19)9-17(22-12-26)24-16(18)11-20-6-7-25(2)3/h4-5,8-10,12,19-20H,6-7,11H2,1-3H3,(H,21,23)(H,22,24,26)/b19-10+
InChIKeyIVRQOFJFQIHTAK-VXLYETTFSA-N
XLogP1.75
TPSA106.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide?
The IUPAC name of N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide (CID 145099774) is N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide.
What is the SMILES notation for N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide?
The canonical SMILES for N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide is [H]/N=C/c1cc(NC=O)nc(CNCCN(C)C)c1Nc1ccnc(C)c1.
What is the InChIKey of N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide?
The InChIKey is IVRQOFJFQIHTAK-VXLYETTFSA-N. The full InChI is InChI=1S/C18H25N7O/c1-13-8-15(4-5-21-13)23-18-14(10-19)9-17(22-12-26)24-16(18)11-20-6-7-25(2)3/h4-5,8-10,12,19-20H,6-7,11H2,1-3H3,(H,21,23)(H,22,24,26)/b19-10+.
What are the key properties of N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide?
N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide has a molecular weight of 355.45 g/mol, XLogP of 1.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(dimethylamino)ethylamino]methyl]-4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]formamide is sourced from PubChem (CID 145099774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).