butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea

About butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea

butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea (PubChem CID 171556238) has the molecular formula C28H44N4O2 and a molecular weight of 468.69 g/mol. Its IUPAC name is butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name	butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea
PubChem CID	171556238
Molecular Formula	C28H44N4O2
Molecular Weight	468.69 g/mol
Exact Mass	468.35
IUPAC Name	butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea
SMILES	C=C(/C=C(C)\C(=C/C)c1cc2cnc(NC(=O)NCC)cc2cn1)C(O)CC.CC.CCCC
InChI	InChI=1S/C22H28N4O2.C4H10.C2H6/c1-6-18(14(4)9-15(5)20(27)7-2)19-10-16-13-25-21(11-17(16)12-24-19)26-22(28)23-8-3;1-3-4-2;1-2/h6,9-13,20,27H,5,7-8H2,1-4H3,(H2,23,25,26,28);3-4H2,1-2H3;1-2H3/b14-9-,18-6+;;
InChIKey	HTGJEQLCKOUUCU-ZGFCMIGDSA-N
XLogP	7.28
TPSA	87.14 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.69
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea?

The IUPAC name of butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea (CID 171556238) is butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea.

What is the SMILES notation for butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea?

The canonical SMILES for butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea is C=C(/C=C(C)\C(=C/C)c1cc2cnc(NC(=O)NCC)cc2cn1)C(O)CC.CC.CCCC.

What is the InChIKey of butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea?

The InChIKey is HTGJEQLCKOUUCU-ZGFCMIGDSA-N. The full InChI is InChI=1S/C22H28N4O2.C4H10.C2H6/c1-6-18(14(4)9-15(5)20(27)7-2)19-10-16-13-25-21(11-17(16)12-24-19)26-22(28)23-8-3;1-3-4-2;1-2/h6,9-13,20,27H,5,7-8H2,1-4H3,(H2,23,25,26,28);3-4H2,1-2H3;1-2H3/b14-9-,18-6+;;.

What are the key properties of butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea?

butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea has a molecular weight of 468.69 g/mol, XLogP of 7.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea is sourced from PubChem (CID 171556238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).