8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine

About 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine

8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine (PubChem CID 169270501) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine.

Molecular Properties

Compound Name	8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine
PubChem CID	169270501
Molecular Formula	C27H29ClN4O2
Molecular Weight	477.01 g/mol
Exact Mass	476.20
IUPAC Name	8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine
SMILES	CN.[H]/N=C1\C=CC(c2oc3c(C(C)Nc4ccc(Cl)nc4C)cc(C)cc3c(=O)c2C)=CC1=C
InChI	InChI=1S/C26H24ClN3O2.CH5N/c1-13-10-19(16(4)29-22-8-9-23(27)30-17(22)5)26-20(11-13)24(31)15(3)25(32-26)18-6-7-21(28)14(2)12-18;1-2/h6-12,16,28-29H,2H2,1,3-5H3;2H2,1H3/b28-21+;
InChIKey	CTHCFTCTULMSTO-HUPDFLJJSA-N
XLogP	6.04
TPSA	105.00 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine?

The IUPAC name of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine (CID 169270501) is 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine.

What is the SMILES notation for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine?

The canonical SMILES for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine is CN.[H]/N=C1\C=CC(c2oc3c(C(C)Nc4ccc(Cl)nc4C)cc(C)cc3c(=O)c2C)=CC1=C.

What is the InChIKey of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine?

The InChIKey is CTHCFTCTULMSTO-HUPDFLJJSA-N. The full InChI is InChI=1S/C26H24ClN3O2.CH5N/c1-13-10-19(16(4)29-22-8-9-23(27)30-17(22)5)26-20(11-13)24(31)15(3)25(32-26)18-6-7-21(28)14(2)12-18;1-2/h6-12,16,28-29H,2H2,1,3-5H3;2H2,1H3/b28-21+;.

What are the key properties of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine?

8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine has a molecular weight of 477.01 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-3,6-dimethylchromen-4-one;methanamine is sourced from PubChem (CID 169270501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).