5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C26H31N5O2 — CID 146187108

About 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 146187108) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 146187108
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: C=C/C=C\c1c(C)nc(Nc2ccc(OCCN3CCCC3)cc2)nc1NCc1ccco1
• InChI: InChI=1S/C26H31N5O2/c1-3-4-9-24-20(2)28-26(30-25(24)27-19-23-8-7-17-32-23)29-21-10-12-22(13-11-21)33-18-16-31-14-5-6-15-31/h3-4,7-13,17H,1,5-6,14-16,18-19H2,2H3,(H2,27,28,29,30)/b9-4-
• InChIKey: XNINIEHMIHMRFH-WTKPLQERSA-N
• XLogP: 5.41
• TPSA: 75.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 146187108) is 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is C=C/C=C\c1c(C)nc(Nc2ccc(OCCN3CCCC3)cc2)nc1NCc1ccco1.

What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is XNINIEHMIHMRFH-WTKPLQERSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-4-9-24-20(2)28-26(30-25(24)27-19-23-8-7-17-32-23)29-21-10-12-22(13-11-21)33-18-16-31-14-5-6-15-31/h3-4,7-13,17H,1,5-6,14-16,18-19H2,2H3,(H2,27,28,29,30)/b9-4-.

What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 445.57 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146187108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).