4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C15H23N5O2 — CID 109321194

IUPAC4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCC(C)Nc1nc(C)cc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C15H23N5O2/c1-4-11(2)16-15-17-12(3)9-13(18-15)14(22)20-7-5-19(10-21)6-8-20/h9-11H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyXHDHCJKXWSZHSR-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.91
Rot. Bonds5

About 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109321194) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109321194
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCC(C)Nc1nc(C)cc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C15H23N5O2/c1-4-11(2)16-15-17-12(3)9-13(18-15)14(22)20-7-5-19(10-21)6-8-20/h9-11H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyXHDHCJKXWSZHSR-UHFFFAOYSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.91
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

azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone
CID 109321261
ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109321235
[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109321239
N-[4-[[4-(4-formylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326521
4-[2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326475
4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326469
4-[2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326479
4-[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109326145
2-(butan-2-ylamino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319063
(4-ethylpiperazin-1-yl)-[6-methyl-2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109326189
[4-(2-fluorophenyl)piperazin-1-yl]-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]methanone
CID 109319319
(4-methylpiperazin-1-yl)-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318879

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109321194) is 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde is CCC(C)Nc1nc(C)cc(C(=O)N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is XHDHCJKXWSZHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-4-11(2)16-15-17-12(3)9-13(18-15)14(22)20-7-5-19(10-21)6-8-20/h9-11H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 305.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109321194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).