N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide

C21H21ClN6O — CID 146370803

IUPACN-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(-c2cc(CN=C(N)N)cc(C(=O)NCc3ccc(Cl)cn3)c2)ccn1
InChIInChI=1S/C21H21ClN6O/c1-13-6-15(4-5-25-13)16-7-14(10-28-21(23)24)8-17(9-16)20(29)27-12-19-3-2-18(22)11-26-19/h2-9,11H,10,12H2,1H3,(H,27,29)(H4,23,24,28)
InChIKeyGRRHOFOENKFPNM-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.81
Rot. Bonds6

About N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide

N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide (PubChem CID 146370803) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide
PubChem CID146370803
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC NameN-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(-c2cc(CN=C(N)N)cc(C(=O)NCc3ccc(Cl)cn3)c2)ccn1
InChIInChI=1S/C21H21ClN6O/c1-13-6-15(4-5-25-13)16-7-14(10-28-21(23)24)8-17(9-16)20(29)27-12-19-3-2-18(22)11-26-19/h2-9,11H,10,12H2,1H3,(H,27,29)(H4,23,24,28)
InChIKeyGRRHOFOENKFPNM-UHFFFAOYSA-N
XLogP2.81
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 153453562
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-pyrimidin-5-ylbenzamide
CID 56598085
3-(5-ethyl-2-pyridinyl)-N-[(6-ethyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 91393472
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146371044
2-chloro-6-methyl-N-(pyrimidin-4-ylmethyl)pyridine-4-carboxamide
CID 114110725
6-[6-(dimethylamino)-3-pyridinyl]-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 118500223
N-[(5-methylpyrazin-2-yl)methyl]-3-[(2-methyl-4-pyridinyl)oxy]-5-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 121397645
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
2-amino-N-methyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxamide
CID 144889183
2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110
N-[(5-chloro-2-pyridinyl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 167813654
4-amino-3,5-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 82832714

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
The IUPAC name of N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide (CID 146370803) is N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide is Cc1cc(-c2cc(CN=C(N)N)cc(C(=O)NCc3ccc(Cl)cn3)c2)ccn1.
What is the InChIKey of N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
The InChIKey is GRRHOFOENKFPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-13-6-15(4-5-25-13)16-7-14(10-28-21(23)24)8-17(9-16)20(29)27-12-19-3-2-18(22)11-26-19/h2-9,11H,10,12H2,1H3,(H,27,29)(H4,23,24,28).
What are the key properties of N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide has a molecular weight of 408.89 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyridinyl)methyl]-3-[(diaminomethylideneamino)methyl]-5-(2-methyl-4-pyridinyl)benzamide is sourced from PubChem (CID 146370803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).