(7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine

C15H20ClN5 — CID 123632799

IUPAC(7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine
SMILES[C-]#[N+]c1cnc(Cl)nc1N[C@H]1C[C@H]2CCCN2C(C)(C)C1
InChIInChI=1S/C15H20ClN5/c1-15(2)8-10(7-11-5-4-6-21(11)15)19-13-12(17-3)9-18-14(16)20-13/h9-11H,4-8H2,1-2H3,(H,18,19,20)/t10-,11+/m0/s1
InChIKeyHKOHBVXLOOBXNN-WDEREUQCSA-N
MW305.81 g/mol
LogP3.50
Rot. Bonds2

About (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine

(7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine (PubChem CID 123632799) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine.

Molecular Properties

Compound Name(7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine
PubChem CID123632799
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name(7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine
SMILES[C-]#[N+]c1cnc(Cl)nc1N[C@H]1C[C@H]2CCCN2C(C)(C)C1
InChIInChI=1S/C15H20ClN5/c1-15(2)8-10(7-11-5-4-6-21(11)15)19-13-12(17-3)9-18-14(16)20-13/h9-11H,4-8H2,1-2H3,(H,18,19,20)/t10-,11+/m0/s1
InChIKeyHKOHBVXLOOBXNN-WDEREUQCSA-N
XLogP3.50
TPSA45.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine?
The IUPAC name of (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine (CID 123632799) is (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine.
What is the SMILES notation for (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine?
The canonical SMILES for (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine is [C-]#[N+]c1cnc(Cl)nc1N[C@H]1C[C@H]2CCCN2C(C)(C)C1.
What is the InChIKey of (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine?
The InChIKey is HKOHBVXLOOBXNN-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-15(2)8-10(7-11-5-4-6-21(11)15)19-13-12(17-3)9-18-14(16)20-13/h9-11H,4-8H2,1-2H3,(H,18,19,20)/t10-,11+/m0/s1.
What are the key properties of (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine?
(7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine has a molecular weight of 305.81 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-N-(2-chloro-5-isocyanopyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine is sourced from PubChem (CID 123632799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).