3-(piperazin-1-ylmethyl)-4H-pyrimidine

C9H16N4 — CID 90821929

IUPAC3-(piperazin-1-ylmethyl)-4H-pyrimidine
SMILESC1=CN=CN(CN2CCNCC2)C1
InChIInChI=1S/C9H16N4/c1-2-11-8-13(5-1)9-12-6-3-10-4-7-12/h1-2,8,10H,3-7,9H2
InChIKeyFFGPAUQAYCAWGQ-UHFFFAOYSA-N
MW180.26 g/mol
LogP-0.29
Rot. Bonds2

About 3-(piperazin-1-ylmethyl)-4H-pyrimidine

3-(piperazin-1-ylmethyl)-4H-pyrimidine (PubChem CID 90821929) has the molecular formula C9H16N4 and a molecular weight of 180.26 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-4H-pyrimidine.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-4H-pyrimidine
PubChem CID90821929
Molecular FormulaC9H16N4
Molecular Weight180.26 g/mol
Exact Mass180.14
IUPAC Name3-(piperazin-1-ylmethyl)-4H-pyrimidine
SMILESC1=CN=CN(CN2CCNCC2)C1
InChIInChI=1S/C9H16N4/c1-2-11-8-13(5-1)9-12-6-3-10-4-7-12/h1-2,8,10H,3-7,9H2
InChIKeyFFGPAUQAYCAWGQ-UHFFFAOYSA-N
XLogP-0.29
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperazin-1-yl)-4-piperazin-1-yl-4H-pyrimidine
CID 21761466
2-piperazin-1-yl-4H-pyrimidine-3-carbonitrile
CID 53892295
2-(4-Methylpiperazin-1-yl)-1,4-dihydropyrimidine
CID 54066096
3-piperazin-1-yl-4H-pyrimidine
CID 57175084
3-piperazin-2-yl-4H-pyrimidine
CID 57229577
2-piperazin-1-yl-1H-1,3-diazepine
CID 69037173
1,4,8,8a-Tetrahydroimidazo[1,5-a]pyrimidine
CID 69443127
3-(4,5-dihydro-1H-imidazol-2-yl)-4H-pyrimidin-4-amine
CID 70552143
2-Piperazin-1-yl-1,4-dihydropyrimidine
CID 89128712
4-Piperazin-1-yl-1,4-dihydropyrimidine
CID 91011480
3-[(4-methylpiperazin-1-yl)methyl]-4H-pyrimidine
CID 91423819
1-piperazin-1-yl-N-[(E)-prop-1-enyl]methanimine
CID 118489766

Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-4H-pyrimidine?
The IUPAC name of 3-(piperazin-1-ylmethyl)-4H-pyrimidine (CID 90821929) is 3-(piperazin-1-ylmethyl)-4H-pyrimidine.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-4H-pyrimidine?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-4H-pyrimidine is C1=CN=CN(CN2CCNCC2)C1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-4H-pyrimidine?
The InChIKey is FFGPAUQAYCAWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-2-11-8-13(5-1)9-12-6-3-10-4-7-12/h1-2,8,10H,3-7,9H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-4H-pyrimidine?
3-(piperazin-1-ylmethyl)-4H-pyrimidine has a molecular weight of 180.26 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-4H-pyrimidine is sourced from PubChem (CID 90821929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).