6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine

C24H35N5OS — CID 153287628

About 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine

6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine (PubChem CID 153287628) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
• PubChem CID: 153287628
• Molecular Formula: C24H35N5OS
• Molecular Weight: 441.65 g/mol
• Exact Mass: 441.26
• IUPAC Name: 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
• SMILES: [C-]#[N+]Cc1ccc(OC)c(Cc2c(CC)nc(N)nc2N[C@@H](CCCC)CCSC)c1
• InChI: InChI=1S/C24H35N5OS/c1-6-8-9-19(12-13-31-5)27-23-20(21(7-2)28-24(25)29-23)15-18-14-17(16-26-3)10-11-22(18)30-4/h10-11,14,19H,6-9,12-13,15-16H2,1-2,4-5H3,(H3,25,27,28,29)/t19-/m0/s1
• InChIKey: ZWABIXNIFGXCDG-IBGZPJMESA-N
• XLogP: 5.36
• TPSA: 77.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?

The IUPAC name of 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine (CID 153287628) is 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine is [C-]#[N+]Cc1ccc(OC)c(Cc2c(CC)nc(N)nc2N[C@@H](CCCC)CCSC)c1.

What is the InChIKey of 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?

The InChIKey is ZWABIXNIFGXCDG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H35N5OS/c1-6-8-9-19(12-13-31-5)27-23-20(21(7-2)28-24(25)29-23)15-18-14-17(16-26-3)10-11-22(18)30-4/h10-11,14,19H,6-9,12-13,15-16H2,1-2,4-5H3,(H3,25,27,28,29)/t19-/m0/s1.

What are the key properties of 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine?

6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 441.65 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 153287628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).