4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C19H25N5O — CID 112871073

IUPAC4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1nc(Nc2ccccc2C(C)C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C19H25N5O/c1-14(2)16-6-4-5-7-17(16)22-18-12-19(21-15(3)20-18)24-10-8-23(13-25)9-11-24/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyLALTWAWMMOEGSK-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.93
Rot. Bonds5

About 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112871073) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112871073
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1nc(Nc2ccccc2C(C)C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C19H25N5O/c1-14(2)16-6-4-5-7-17(16)22-18-12-19(21-15(3)20-18)24-10-8-23(13-25)9-11-24/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyLALTWAWMMOEGSK-UHFFFAOYSA-N
XLogP2.93
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.93
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

2-methyl-6-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 112874738
4-[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871069
4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871098
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881087
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112869912
6-morpholin-4-yl-2-phenyl-N-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 112880557
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
6-methyl-2-(4-methylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 112914037
[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362973
2-methyl-6-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112870777
4-[6-(2-fluoroanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881102
4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112870995

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112871073) is 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1nc(Nc2ccccc2C(C)C)cc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is LALTWAWMMOEGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14(2)16-6-4-5-7-17(16)22-18-12-19(21-15(3)20-18)24-10-8-23(13-25)9-11-24/h4-7,12-14H,8-11H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 339.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112871073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).