4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C18H20ClN5O2 — CID 109345798

IUPAC4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cc(C)c(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)c(Cl)c1
InChIInChI=1S/C18H20ClN5O2/c1-12-7-13(2)17(14(19)8-12)22-16-9-15(20-10-21-16)18(26)24-5-3-23(11-25)4-6-24/h7-11H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyHSVSLJMPFKOULU-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.40
Rot. Bonds4

About 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109345798) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109345798
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cc(C)c(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)c(Cl)c1
InChIInChI=1S/C18H20ClN5O2/c1-12-7-13(2)17(14(19)8-12)22-16-9-15(20-10-21-16)18(26)24-5-3-23(11-25)4-6-24/h7-11H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyHSVSLJMPFKOULU-UHFFFAOYSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.40
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

4-[6-(2,4,6-trimethylanilino)pyridazine-3-carbonyl]piperazine-1-carbaldehyde
CID 109117003
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345787
4-[4-(3-chloro-4-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208797
4-[6-(prop-2-enylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109339432
[5-(2-chloro-4,6-dimethylanilino)pyrazin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 109275114
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
[6-(3,5-dimethylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343605
[6-(2,6-dimethylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109352129
[6-(2-chloro-4,6-dimethylanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109154641
1-[4-[6-(4-chloro-2-methylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346072

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109345798) is 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is Cc1cc(C)c(Nc2cc(C(=O)N3CCN(C=O)CC3)ncn2)c(Cl)c1.
What is the InChIKey of 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is HSVSLJMPFKOULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-12-7-13(2)17(14(19)8-12)22-16-9-15(20-10-21-16)18(26)24-5-3-23(11-25)4-6-24/h7-11H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 373.84 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4,6-dimethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).