4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde

C11H18N4O — CID 118973365

IUPAC4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde
SMILESCC1=C(N2CCN(C=O)CC2)NC=NC1C
InChIInChI=1S/C11H18N4O/c1-9-10(2)12-7-13-11(9)15-5-3-14(8-16)4-6-15/h7-8,10H,3-6H2,1-2H3,(H,12,13)
InChIKeyLFORIWIBKIBAJS-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.01
Rot. Bonds2

About 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde

4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde (PubChem CID 118973365) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde
PubChem CID118973365
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde
SMILESCC1=C(N2CCN(C=O)CC2)NC=NC1C
InChIInChI=1S/C11H18N4O/c1-9-10(2)12-7-13-11(9)15-5-3-14(8-16)4-6-15/h7-8,10H,3-6H2,1-2H3,(H,12,13)
InChIKeyLFORIWIBKIBAJS-UHFFFAOYSA-N
XLogP0.01
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde (CID 118973365) is 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde is CC1=C(N2CCN(C=O)CC2)NC=NC1C.
What is the InChIKey of 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde?
The InChIKey is LFORIWIBKIBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9-10(2)12-7-13-11(9)15-5-3-14(8-16)4-6-15/h7-8,10H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde?
4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde has a molecular weight of 222.29 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,4-dihydropyrimidin-6-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 118973365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).