2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine

C13H23N3 — CID 22886485

IUPAC2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine
SMILESC1=C(CCCCC2=NCCCN2)NCCC1
InChIInChI=1S/C13H23N3/c1(6-12-7-3-4-9-14-12)2-8-13-15-10-5-11-16-13/h7,14H,1-6,8-11H2,(H,15,16)
InChIKeyNBWWOQWCNQIJJQ-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.21
Rot. Bonds5

About 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine

2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22886485) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22886485
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine
SMILESC1=C(CCCCC2=NCCCN2)NCCC1
InChIInChI=1S/C13H23N3/c1(6-12-7-3-4-9-14-12)2-8-13-15-10-5-11-16-13/h7,14H,1-6,8-11H2,(H,15,16)
InChIKeyNBWWOQWCNQIJJQ-UHFFFAOYSA-N
XLogP2.21
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 20692444
2-(1,2,3,4-Tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidin-3-ium
CID 21340216
2-(1,2,3,4-Tetrahydropyridin-6-ylmethyl)-1,4,5,6-tetrahydropyrimidine
CID 21340217
2-[3-(1,2,3,4-Tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidin-3-ium
CID 21340230
2-[3-(1,2,3,4-Tetrahydropyridin-6-yl)propyl]-1,4,5,6-tetrahydropyrimidine
CID 21340231
2-[(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)methyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-3-ium
CID 21340244
2-[2-(1,2,3,4-Tetrahydropyridin-6-yl)ethyl]-1,4,5,6-tetrahydropyrimidine
CID 22886471
2-[2-(3,3-dimethyl-2,4-dihydro-1H-pyridin-6-yl)ethyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 22886478
2-[4-(2,3-dihydro-1H-pyrrol-5-yl)butyl]-4,5-dihydro-1H-imidazole
CID 22886486
7-(5-methyl-2-methylimino-3H-pyrrol-1-yl)heptan-1-amine
CID 71215593
[5-(Cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium
CID 77379698
2-(Cyclohexen-1-ylmethyl)-1,4,5,6-tetrahydropyrimidine
CID 89096039

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine (CID 22886485) is 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine is C1=C(CCCCC2=NCCCN2)NCCC1.
What is the InChIKey of 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is NBWWOQWCNQIJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1(6-12-7-3-4-9-14-12)2-8-13-15-10-5-11-16-13/h7,14H,1-6,8-11H2,(H,15,16).
What are the key properties of 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 221.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4-tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22886485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).