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

C12H22N4 — CID 58741749

IUPAC2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(CCCCC2=NCCCN2)NC1
InChIInChI=1S/C12H22N4/c1(5-11-13-7-3-8-14-11)2-6-12-15-9-4-10-16-12/h1-10H2,(H,13,14)(H,15,16)
InChIKeyJAVFKIDQSKLEMQ-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.33
Rot. Bonds5

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

2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 58741749) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID58741749
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(CCCCC2=NCCCN2)NC1
InChIInChI=1S/C12H22N4/c1(5-11-13-7-3-8-14-11)2-6-12-15-9-4-10-16-12/h1-10H2,(H,13,14)(H,15,16)
InChIKeyJAVFKIDQSKLEMQ-UHFFFAOYSA-N
XLogP1.33
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[12-(1,4,5,6-Tetrahydropyrimidin-2-yl)dodecyl]-1,4,5,6-tetrahydropyrimidine;dihydrochloride
CID 24741617
N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine
CID 24740531
N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
CID 52941899
N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)butane-1,4-diamine;dihydrochloride
CID 49837664
N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride
CID 52943520
N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride
CID 52943521
N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride
CID 52946533
N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
CID 52947155
N-(3-aminopropyl)-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)butane-1,4-diamine;hydrochloride
CID 52947156
2,2'-(Ethane-1,2-diyl)di-1,4,5,6-tetrahydropyrimidine
CID 4077433
2,2'-(Butane-1,4-diyl)di(4,5-dihydro-1H-imidazole)
CID 12535971
2,2'-(1,3-Propanediyl)bis[1,4,5,6-tetrahydropyrimidine]
CID 20661587

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine (CID 58741749) is 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine is C1CN=C(CCCCC2=NCCCN2)NC1.
What is the InChIKey of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is JAVFKIDQSKLEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1(5-11-13-7-3-8-14-11)2-6-12-15-9-4-10-16-12/h1-10H2,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 222.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 58741749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).