4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

C17H20ClN5O2 — CID 112914573

IUPAC4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Cl)cc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H20ClN5O2/c1-12-9-16(23-7-5-22(11-24)6-8-23)21-17(19-12)20-14-10-13(18)3-4-15(14)25-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyPHTGCJSYUNPQCE-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.47
Rot. Bonds5

About 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914573) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914573
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCOc1ccc(Cl)cc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H20ClN5O2/c1-12-9-16(23-7-5-22(11-24)6-8-23)21-17(19-12)20-14-10-13(18)3-4-15(14)25-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyPHTGCJSYUNPQCE-UHFFFAOYSA-N
XLogP2.47
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
N-(5-chloro-2-methoxyphenyl)-4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112910788
4-[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914586
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858305
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641
1-[4-[2-(2-methoxy-5-methylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914917
4-[2-(2-methoxyanilino)-6-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112936593
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914573) is 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is COc1ccc(Cl)cc1Nc1nc(C)cc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is PHTGCJSYUNPQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-12-9-16(23-7-5-22(11-24)6-8-23)21-17(19-12)20-14-10-13(18)3-4-15(14)25-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 361.83 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).