4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C20H25N5O2 — CID 109345787

IUPAC4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)(C)c1ccc(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)cc1
InChIInChI=1S/C20H25N5O2/c1-20(2,3)15-4-6-16(7-5-15)23-18-12-17(21-13-22-18)19(27)25-10-8-24(14-26)9-11-25/h4-7,12-14H,8-11H2,1-3H3,(H,21,22,23)
InChIKeyWHEYYMPRSRASEW-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.43
Rot. Bonds4

About 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109345787) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109345787
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)(C)c1ccc(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)cc1
InChIInChI=1S/C20H25N5O2/c1-20(2,3)15-4-6-16(7-5-15)23-18-12-17(21-13-22-18)19(27)25-10-8-24(14-26)9-11-25/h4-7,12-14H,8-11H2,1-3H3,(H,21,22,23)
InChIKeyWHEYYMPRSRASEW-UHFFFAOYSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid
CID 82306129
N-[4-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109346095
4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345798
4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109339432
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811
1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346100
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
(4-ethylpiperazin-1-yl)-[6-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109345486
[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341134
[6-(4-methylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109353234

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109345787) is 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is CC(C)(C)c1ccc(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)cc1.
What is the InChIKey of 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is WHEYYMPRSRASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-20(2,3)15-4-6-16(7-5-15)23-18-12-17(21-13-22-18)19(27)25-10-8-24(14-26)9-11-25/h4-7,12-14H,8-11H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 367.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).