4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C12H17N5O — CID 112854888

IUPAC4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESC=CCNc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C12H17N5O/c1-2-3-13-11-8-12(15-9-14-11)17-6-4-16(10-18)5-7-17/h2,8-10H,1,3-7H2,(H,13,14,15)
InChIKeyBDGDDSSRLUZWND-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.35
Rot. Bonds5

About 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112854888) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112854888
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESC=CCNc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C12H17N5O/c1-2-3-13-11-8-12(15-9-14-11)17-6-4-16(10-18)5-7-17/h2,8-10H,1,3-7H2,(H,13,14,15)
InChIKeyBDGDDSSRLUZWND-UHFFFAOYSA-N
XLogP0.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-methoxyethylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112856656
4-[6-(cyclopentylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112855829
4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858266
4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbaldehyde
CID 112857021
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858291
4-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858233
4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112939694
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858278
4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858341
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858250

Frequently Asked Questions

What is the IUPAC name of 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112854888) is 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde is C=CCNc1cc(N2CCN(C=O)CC2)ncn1.
What is the InChIKey of 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is BDGDDSSRLUZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-2-3-13-11-8-12(15-9-14-11)17-6-4-16(10-18)5-7-17/h2,8-10H,1,3-7H2,(H,13,14,15).
What are the key properties of 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 247.30 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112854888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).