1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane

C25H28Cl2N4O2S — CID 5104023

IUPAC1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C25H28Cl2N4O2S/c1-17-5-7-20(8-6-17)15-22-18(2)28-19(3)29-25(22)30-11-4-12-31(14-13-30)34(32,33)24-16-21(26)9-10-23(24)27/h5-10,16H,4,11-15H2,1-3H3
InChIKeySYFBCUINMUNBCD-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.20
Rot. Bonds5

About 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane

1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane (PubChem CID 5104023) has the molecular formula C25H28Cl2N4O2S and a molecular weight of 519.50 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
PubChem CID5104023
Molecular FormulaC25H28Cl2N4O2S
Molecular Weight519.50 g/mol
Exact Mass518.13
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C25H28Cl2N4O2S/c1-17-5-7-20(8-6-17)15-22-18(2)28-19(3)29-25(22)30-11-4-12-31(14-13-30)34(32,33)24-16-21(26)9-10-23(24)27/h5-10,16H,4,11-15H2,1-3H3
InChIKeySYFBCUINMUNBCD-UHFFFAOYSA-N
XLogP5.20
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane (CID 5104023) is 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane is Cc1ccc(Cc2c(C)nc(C)nc2N2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane?
The InChIKey is SYFBCUINMUNBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2S/c1-17-5-7-20(8-6-17)15-22-18(2)28-19(3)29-25(22)30-11-4-12-31(14-13-30)34(32,33)24-16-21(26)9-10-23(24)27/h5-10,16H,4,11-15H2,1-3H3.
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane?
1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane has a molecular weight of 519.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 5104023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).