4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C18H20ClN5O2 — CID 109367651

IUPAC4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1nc(Nc2cccc(Cl)c2C)cc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H20ClN5O2/c1-12-14(19)4-3-5-15(12)22-17-10-16(20-13(2)21-17)18(26)24-8-6-23(11-25)7-9-24/h3-5,10-11H,6-9H2,1-2H3,(H,20,21,22)
InChIKeyOMAZRTSJFJXTBD-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.40
Rot. Bonds4

About 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109367651) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109367651
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1nc(Nc2cccc(Cl)c2C)cc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H20ClN5O2/c1-12-14(19)4-3-5-15(12)22-17-10-16(20-13(2)21-17)18(26)24-8-6-23(11-25)7-9-24/h3-5,10-11H,6-9H2,1-2H3,(H,20,21,22)
InChIKeyOMAZRTSJFJXTBD-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

[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377
azepan-1-yl-[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847774
[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367363
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109372937
[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365583
4-[2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326479
[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362973
[6-(2,5-dichloroanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363756
4-[5-(2,3-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278797
N-(3-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053818
[2-methyl-6-(2-morpholin-4-ylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365637
N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 109369504

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109367651) is 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde is Cc1nc(Nc2cccc(Cl)c2C)cc(C(=O)N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is OMAZRTSJFJXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-12-14(19)4-3-5-15(12)22-17-10-16(20-13(2)21-17)18(26)24-8-6-23(11-25)7-9-24/h3-5,10-11H,6-9H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-(3-chloro-2-methylanilino)-2-methylpyrimidine-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-(3-chloro-2-methylanilino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109367651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).