ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine

C29H46N6O3 — CID 143333391

About ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine

ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine (PubChem CID 143333391) has the molecular formula C29H46N6O3 and a molecular weight of 526.73 g/mol. Its IUPAC name is ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
• PubChem CID: 143333391
• Molecular Formula: C29H46N6O3
• Molecular Weight: 526.73 g/mol
• Exact Mass: 526.36
• IUPAC Name: ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
• SMILES: CC.CCCN(CCC)c1cc(N/N=C2\CCCc3ccc(OC)cc32)nc(OCCN2CCOCC2)n1
• InChI: InChI=1S/C27H40N6O3.C2H6/c1-4-11-33(12-5-2)26-20-25(28-27(29-26)36-18-15-32-13-16-35-17-14-32)31-30-24-8-6-7-21-9-10-22(34-3)19-23(21)24;1-2/h9-10,19-20H,4-8,11-18H2,1-3H3,(H,28,29,31);1-2H3/b30-24+
• InChIKey: KFGAJQPNCFROMU-WTKGSRSZSA-N
• XLogP: 5.00
• TPSA: 84.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

The IUPAC name of ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine (CID 143333391) is ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine.

What is the SMILES notation for ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

The canonical SMILES for ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine is CC.CCCN(CCC)c1cc(N/N=C2\CCCc3ccc(OC)cc32)nc(OCCN2CCOCC2)n1.

What is the InChIKey of ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

The InChIKey is KFGAJQPNCFROMU-WTKGSRSZSA-N. The full InChI is InChI=1S/C27H40N6O3.C2H6/c1-4-11-33(12-5-2)26-20-25(28-27(29-26)36-18-15-32-13-16-35-17-14-32)31-30-24-8-6-7-21-9-10-22(34-3)19-23(21)24;1-2/h9-10,19-20H,4-8,11-18H2,1-3H3,(H,28,29,31);1-2H3/b30-24+;.

What are the key properties of ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine has a molecular weight of 526.73 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-N-[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine is sourced from PubChem (CID 143333391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).