4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C19H25N5O — CID 112858291

IUPAC4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCC(C)(C)c1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C19H25N5O/c1-19(2,3)15-6-4-5-7-16(15)22-17-12-18(21-13-20-17)24-10-8-23(14-25)9-11-24/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyYRKGGEGDEPBVLK-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.80
Rot. Bonds4

About 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858291) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858291
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCC(C)(C)c1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C19H25N5O/c1-19(2,3)15-6-4-5-7-16(15)22-17-12-18(21-13-20-17)24-10-8-23(14-25)9-11-24/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyYRKGGEGDEPBVLK-UHFFFAOYSA-N
XLogP2.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.80
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-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858305
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
4-N-(2-tert-butylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80835461
4-N-(2-tert-butylphenyl)pyrimidine-4,6-diamine
CID 80836348
4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112854888
4-N-tert-butyl-6-N-(2-tert-butylphenyl)pyrimidine-4,6-diamine
CID 112863783
4-[6-(2-methoxyethylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112856656
6-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)pyrimidin-4-amine
CID 99968435

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858291) is 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is CC(C)(C)c1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1.
What is the InChIKey of 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is YRKGGEGDEPBVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-19(2,3)15-6-4-5-7-16(15)22-17-12-18(21-13-20-17)24-10-8-23(14-25)9-11-24/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 339.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).