4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

C14H23N5O — CID 112908286

IUPAC4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCCCCNc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C14H23N5O/c1-3-4-5-15-14-16-12(2)10-13(17-14)19-8-6-18(11-20)7-9-19/h10-11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyWPPXMTXVPAWCMS-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.28
Rot. Bonds6

About 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112908286) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112908286
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCCCCNc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C14H23N5O/c1-3-4-5-15-14-16-12(2)10-13(17-14)19-8-6-18(11-20)7-9-19/h10-11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyWPPXMTXVPAWCMS-UHFFFAOYSA-N
XLogP1.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112908336
4-methyl-N-pentyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922177
4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112911190
4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914496
4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914534
4-methyl-6-(4-propan-2-ylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 80792256
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]butane-1-sulfonamide
CID 121075534
4-methyl-6-piperazin-1-yl-N-propylpyrimidin-2-amine
CID 80837570
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-pentylpyrimidin-2-amine
CID 112920323
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112908286) is 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is CCCCNc1nc(C)cc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is WPPXMTXVPAWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-3-4-5-15-14-16-12(2)10-13(17-14)19-8-6-18(11-20)7-9-19/h10-11H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 277.37 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112908286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).