4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde

C16H17Cl2N5O — CID 112914801

IUPAC4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(Nc2cccc(Cl)c2Cl)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H17Cl2N5O/c1-11-9-14(20-13-4-2-3-12(17)15(13)18)21-16(19-11)23-7-5-22(10-24)6-8-23/h2-4,9-10H,5-8H2,1H3,(H,19,20,21)
InChIKeyCWBRTCGFPHRSTB-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.11
Rot. Bonds4

About 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112914801) has the molecular formula C16H17Cl2N5O and a molecular weight of 366.25 g/mol. Its IUPAC name is 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112914801
Molecular FormulaC16H17Cl2N5O
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC Name4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(Nc2cccc(Cl)c2Cl)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H17Cl2N5O/c1-11-9-14(20-13-4-2-3-12(17)15(13)18)21-16(19-11)23-7-5-22(10-24)6-8-23/h2-4,9-10H,5-8H2,1H3,(H,19,20,21)
InChIKeyCWBRTCGFPHRSTB-UHFFFAOYSA-N
XLogP3.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dichlorophenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914114
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 112923632
N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112914764
N-(2-chlorophenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923923
4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914804
4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914776
N-(2-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-4-amine
CID 112922979
6-methyl-N-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112922247
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 112923590
N-(2-ethylphenyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912314
N-(2,3-dimethylphenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914032

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112914801) is 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is Cc1cc(Nc2cccc(Cl)c2Cl)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is CWBRTCGFPHRSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O/c1-11-9-14(20-13-4-2-3-12(17)15(13)18)21-16(19-11)23-7-5-22(10-24)6-8-23/h2-4,9-10H,5-8H2,1H3,(H,19,20,21).
What are the key properties of 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 366.25 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).