4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine

C12H18ClN5 — CID 112731021

IUPAC4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NC2CCN3CCCC3C2)n1
InChIInChI=1S/C12H18ClN5/c13-10-7-11(17-12(14)16-10)15-8-3-5-18-4-1-2-9(18)6-8/h7-9H,1-6H2,(H3,14,15,16,17)
InChIKeyGYQLSTBSBZDGJT-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.75
Rot. Bonds2

About 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine

4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine (PubChem CID 112731021) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine
PubChem CID112731021
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NC2CCN3CCCC3C2)n1
InChIInChI=1S/C12H18ClN5/c13-10-7-11(17-12(14)16-10)15-8-3-5-18-4-1-2-9(18)6-8/h7-9H,1-6H2,(H3,14,15,16,17)
InChIKeyGYQLSTBSBZDGJT-UHFFFAOYSA-N
XLogP1.75
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyridine-2,4-diamine
CID 102809339
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-methylpyrimidine-2,4-diamine
CID 113224826
6-chloro-4-N-(3-methoxycyclopentyl)pyrimidine-2,4-diamine
CID 103082047
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dichloropyridine-4-carboxamide
CID 112731766
6-chloro-4-N-(4,4-dimethylcyclohexyl)pyrimidine-2,4-diamine
CID 79033810
6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-7H-purine-2,6-diamine
CID 114785762
N-pyrimidin-2-yl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 75365664
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1H-pyrimidin-6-one
CID 137015539
N-(4-bromo-2,3-dichlorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 107787830
cis-(1S,2R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 52840167
6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 100854268
5-amino-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-3-chlorobenzamide
CID 107196417

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine (CID 112731021) is 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine is Nc1nc(Cl)cc(NC2CCN3CCCC3C2)n1.
What is the InChIKey of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine?
The InChIKey is GYQLSTBSBZDGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c13-10-7-11(17-12(14)16-10)15-8-3-5-18-4-1-2-9(18)6-8/h7-9H,1-6H2,(H3,14,15,16,17).
What are the key properties of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine?
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine has a molecular weight of 267.76 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-6-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 112731021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).