4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine

C21H28N6 — CID 145000656

IUPAC4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
SMILES[H]/N=C(/C1=C(N)CC(C)(C)CC1)c1cc(CN)nc(NCc2cccnc2)c1
InChIInChI=1S/C21H28N6/c1-21(2)6-5-17(18(23)10-21)20(24)15-8-16(11-22)27-19(9-15)26-13-14-4-3-7-25-12-14/h3-4,7-9,12,24H,5-6,10-11,13,22-23H2,1-2H3,(H,26,27)/b24-20+
InChIKeyCSPTXBDIDSIZIU-HIXSDJFHSA-N
MW364.50 g/mol
LogP3.34
Rot. Bonds6

About 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine

4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 145000656) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID145000656
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
SMILES[H]/N=C(/C1=C(N)CC(C)(C)CC1)c1cc(CN)nc(NCc2cccnc2)c1
InChIInChI=1S/C21H28N6/c1-21(2)6-5-17(18(23)10-21)20(24)15-8-16(11-22)27-19(9-15)26-13-14-4-3-7-25-12-14/h3-4,7-9,12,24H,5-6,10-11,13,22-23H2,1-2H3,(H,26,27)/b24-20+
InChIKeyCSPTXBDIDSIZIU-HIXSDJFHSA-N
XLogP3.34
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine (CID 145000656) is 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine is [H]/N=C(/C1=C(N)CC(C)(C)CC1)c1cc(CN)nc(NCc2cccnc2)c1.
What is the InChIKey of 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is CSPTXBDIDSIZIU-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H28N6/c1-21(2)6-5-17(18(23)10-21)20(24)15-8-16(11-22)27-19(9-15)26-13-14-4-3-7-25-12-14/h3-4,7-9,12,24H,5-6,10-11,13,22-23H2,1-2H3,(H,26,27)/b24-20+.
What are the key properties of 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?
4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 364.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)-6-(aminomethyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 145000656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).