3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea

C19H23Cl2N5O — CID 99798806

IUPAC3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea
SMILESCc1cc(N2CCC(N(C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)nc(C)n1
InChIInChI=1S/C19H23Cl2N5O/c1-12-10-18(23-13(2)22-12)26-8-6-15(7-9-26)25(3)19(27)24-17-11-14(20)4-5-16(17)21/h4-5,10-11,15H,6-9H2,1-3H3,(H,24,27)
InChIKeyPGZRQQLOLPERCF-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.53
Rot. Bonds3

About 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea

3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea (PubChem CID 99798806) has the molecular formula C19H23Cl2N5O and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea
PubChem CID99798806
Molecular FormulaC19H23Cl2N5O
Molecular Weight408.33 g/mol
Exact Mass407.13
IUPAC Name3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea
SMILESCc1cc(N2CCC(N(C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)nc(C)n1
InChIInChI=1S/C19H23Cl2N5O/c1-12-10-18(23-13(2)22-12)26-8-6-15(7-9-26)25(3)19(27)24-17-11-14(20)4-5-16(17)21/h4-5,10-11,15H,6-9H2,1-3H3,(H,24,27)
InChIKeyPGZRQQLOLPERCF-UHFFFAOYSA-N
XLogP4.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea (CID 99798806) is 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea is Cc1cc(N2CCC(N(C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)nc(C)n1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea?
The InChIKey is PGZRQQLOLPERCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5O/c1-12-10-18(23-13(2)22-12)26-8-6-15(7-9-26)25(3)19(27)24-17-11-14(20)4-5-16(17)21/h4-5,10-11,15H,6-9H2,1-3H3,(H,24,27).
What are the key properties of 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea?
3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea has a molecular weight of 408.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 99798806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).