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

C12H21N5 — CID 152780504

IUPAC4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(C2CCN3CCCC3C2)C=CN1
InChIInChI=1S/C12H21N5/c13-11-15-5-4-12(14,16-11)9-3-7-17-6-1-2-10(17)8-9/h4-5,9-10H,1-3,6-8,14H2,(H3,13,15,16)
InChIKeyFCECZAULLRIOJJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP-0.05
Rot. Bonds1

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

4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine (PubChem CID 152780504) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine
PubChem CID152780504
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(C2CCN3CCCC3C2)C=CN1
InChIInChI=1S/C12H21N5/c13-11-15-5-4-12(14,16-11)9-3-7-17-6-1-2-10(17)8-9/h4-5,9-10H,1-3,6-8,14H2,(H3,13,15,16)
InChIKeyFCECZAULLRIOJJ-UHFFFAOYSA-N
XLogP-0.05
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine (CID 152780504) is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(C2CCN3CCCC3C2)C=CN1.
What is the InChIKey of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine?
The InChIKey is FCECZAULLRIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c13-11-15-5-4-12(14,16-11)9-3-7-17-6-1-2-10(17)8-9/h4-5,9-10H,1-3,6-8,14H2,(H3,13,15,16).
What are the key properties of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine?
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine has a molecular weight of 235.33 g/mol, XLogP of -0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 152780504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).