4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine

C25H29ClN10 — CID 123998180

About 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine

4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine (PubChem CID 123998180) has the molecular formula C25H29ClN10 and a molecular weight of 505.03 g/mol. Its IUPAC name is 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine
• PubChem CID: 123998180
• Molecular Formula: C25H29ClN10
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.23
• IUPAC Name: 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine
• SMILES: [C-]#[N+]c1cnc(Nc2ccc(Cl)c(-n3nnnc3C3CC3)c2)nc1NC[C@@H]1CCCN2CCCC[C@H]12
• InChI: InChI=1S/C25H29ClN10/c1-27-20-15-29-25(31-23(20)28-14-17-5-4-12-35-11-3-2-6-21(17)35)30-18-9-10-19(26)22(13-18)36-24(16-7-8-16)32-33-34-36/h9-10,13,15-17,21H,2-8,11-12,14H2,(H2,28,29,30,31)/t17-,21+/m0/s1
• InChIKey: WEODBJORXMAVHY-LAUBAEHRSA-N
• XLogP: 4.95
• TPSA: 101.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine?

The IUPAC name of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine (CID 123998180) is 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine is [C-]#[N+]c1cnc(Nc2ccc(Cl)c(-n3nnnc3C3CC3)c2)nc1NC[C@@H]1CCCN2CCCC[C@H]12.

What is the InChIKey of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine?

The InChIKey is WEODBJORXMAVHY-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H29ClN10/c1-27-20-15-29-25(31-23(20)28-14-17-5-4-12-35-11-3-2-6-21(17)35)30-18-9-10-19(26)22(13-18)36-24(16-7-8-16)32-33-34-36/h9-10,13,15-17,21H,2-8,11-12,14H2,(H2,28,29,30,31)/t17-,21+/m0/s1.

What are the key properties of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine?

4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine has a molecular weight of 505.03 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine is sourced from PubChem (CID 123998180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).