5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane

C23H32Cl3N5 — CID 169233766

IUPAC5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane
SMILESCC.Cc1nc(N2CCC(C3CCCCN3)C2)nc(NCc2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C21H26Cl3N5.C2H6/c1-13-19(24)20(26-11-14-5-6-16(22)10-17(14)23)28-21(27-13)29-9-7-15(12-29)18-4-2-3-8-25-18;1-2/h5-6,10,15,18,25H,2-4,7-9,11-12H2,1H3,(H,26,27,28);1-2H3
InChIKeyCVUAVLAPQAZRLX-UHFFFAOYSA-N
MW484.90 g/mol
LogP6.35
Rot. Bonds5

About 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane

5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane (PubChem CID 169233766) has the molecular formula C23H32Cl3N5 and a molecular weight of 484.90 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane
PubChem CID169233766
Molecular FormulaC23H32Cl3N5
Molecular Weight484.90 g/mol
Exact Mass483.17
IUPAC Name5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane
SMILESCC.Cc1nc(N2CCC(C3CCCCN3)C2)nc(NCc2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C21H26Cl3N5.C2H6/c1-13-19(24)20(26-11-14-5-6-16(22)10-17(14)23)28-21(27-13)29-9-7-15(12-29)18-4-2-3-8-25-18;1-2/h5-6,10,15,18,25H,2-4,7-9,11-12H2,1H3,(H,26,27,28);1-2H3
InChIKeyCVUAVLAPQAZRLX-UHFFFAOYSA-N
XLogP6.35
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane?
The IUPAC name of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane (CID 169233766) is 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane.
What is the SMILES notation for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane?
The canonical SMILES for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane is CC.Cc1nc(N2CCC(C3CCCCN3)C2)nc(NCc2ccc(Cl)cc2Cl)c1Cl.
What is the InChIKey of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane?
The InChIKey is CVUAVLAPQAZRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3N5.C2H6/c1-13-19(24)20(26-11-14-5-6-16(22)10-17(14)23)28-21(27-13)29-9-7-15(12-29)18-4-2-3-8-25-18;1-2/h5-6,10,15,18,25H,2-4,7-9,11-12H2,1H3,(H,26,27,28);1-2H3.
What are the key properties of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane?
5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane has a molecular weight of 484.90 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-methyl-2-(3-piperidin-2-ylpyrrolidin-1-yl)pyrimidin-4-amine;ethane is sourced from PubChem (CID 169233766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).