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

C18H27N5O — CID 112911190

IUPAC4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C18H27N5O/c1-15-13-17(23-11-9-22(14-24)10-12-23)21-18(20-15)19-8-7-16-5-3-2-4-6-16/h5,13-14H,2-4,6-12H2,1H3,(H,19,20,21)
InChIKeyYMSYOYMNLDYMBR-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.37
Rot. Bonds6

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

4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112911190) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112911190
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C18H27N5O/c1-15-13-17(23-11-9-22(14-24)10-12-23)21-18(20-15)19-8-7-16-5-3-2-4-6-16/h5,13-14H,2-4,6-12H2,1H3,(H,19,20,21)
InChIKeyYMSYOYMNLDYMBR-UHFFFAOYSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112911230
4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112908286
N-[2-(cyclohexen-1-yl)ethyl]-4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-amine
CID 112911256
4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914534
4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914496
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-cyclopropyl-6-methylpyrimidine-2,4-diamine
CID 112907398
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112885536
[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109323265
1-[4-[4-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112911054
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112885578
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112911190) is 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)nc(NCCC2=CCCCC2)n1.
What is the InChIKey of 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is YMSYOYMNLDYMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15-13-17(23-11-9-22(14-24)10-12-23)21-18(20-15)19-8-7-16-5-3-2-4-6-16/h5,13-14H,2-4,6-12H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 329.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112911190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).