4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C13H17N5O2 — CID 109339432

IUPAC4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESC=CCNc1cc(C(=O)N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C13H17N5O2/c1-2-3-14-12-8-11(15-9-16-12)13(20)18-6-4-17(10-19)5-7-18/h2,8-10H,1,3-7H2,(H,14,15,16)
InChIKeyYDWQSHWANWQXMI-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.01
Rot. Bonds5

About 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109339432) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109339432
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESC=CCNc1cc(C(=O)N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C13H17N5O2/c1-2-3-14-12-8-11(15-9-16-12)13(20)18-6-4-17(10-19)5-7-18/h2,8-10H,1,3-7H2,(H,14,15,16)
InChIKeyYDWQSHWANWQXMI-UHFFFAOYSA-N
XLogP-0.01
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.01
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-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112854888
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345787
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345798
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811
(4-methylpiperazin-1-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272158
N-cyclohexyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109339420
4-[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109365992
4-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
(4-methylpiperazin-1-yl)-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202285

Frequently Asked Questions

What is the IUPAC name of 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109339432) is 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is C=CCNc1cc(C(=O)N2CCN(C=O)CC2)ncn1.
What is the InChIKey of 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is YDWQSHWANWQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-2-3-14-12-8-11(15-9-16-12)13(20)18-6-4-17(10-19)5-7-18/h2,8-10H,1,3-7H2,(H,14,15,16).
What are the key properties of 4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 275.31 g/mol, XLogP of -0.01, 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)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109339432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).