N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide

C31H31F2N5O5S — CID 50991028

IUPACN-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
SMILESCCCCc1nc(C)n(-c2ncc(OC(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIInChI=1S/C31H31F2N5O5S/c1-3-4-8-26-25(29(40)38(19(2)36-26)31-34-17-23(18-35-31)43-30(32)33)16-20-10-12-21(13-11-20)24-7-5-6-9-27(24)44(41,42)37-28(39)22-14-15-22/h5-7,9-13,17-18,22,30H,3-4,8,14-16H2,1-2H3,(H,37,39)
InChIKeySPSVJPLXWHIVRQ-UHFFFAOYSA-N
MW623.68 g/mol
LogP4.75
Rot. Bonds12

About N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide

N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide (PubChem CID 50991028) has the molecular formula C31H31F2N5O5S and a molecular weight of 623.68 g/mol. Its IUPAC name is N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
PubChem CID50991028
Molecular FormulaC31H31F2N5O5S
Molecular Weight623.68 g/mol
Exact Mass623.20
IUPAC NameN-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
SMILESCCCCc1nc(C)n(-c2ncc(OC(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIInChI=1S/C31H31F2N5O5S/c1-3-4-8-26-25(29(40)38(19(2)36-26)31-34-17-23(18-35-31)43-30(32)33)16-20-10-12-21(13-11-20)24-7-5-6-9-27(24)44(41,42)37-28(39)22-14-15-22/h5-7,9-13,17-18,22,30H,3-4,8,14-16H2,1-2H3,(H,37,39)
InChIKeySPSVJPLXWHIVRQ-UHFFFAOYSA-N
XLogP4.75
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide (CID 50991028) is N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide is CCCCc1nc(C)n(-c2ncc(OC(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1.
What is the InChIKey of N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
The InChIKey is SPSVJPLXWHIVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O5S/c1-3-4-8-26-25(29(40)38(19(2)36-26)31-34-17-23(18-35-31)43-30(32)33)16-20-10-12-21(13-11-20)24-7-5-6-9-27(24)44(41,42)37-28(39)22-14-15-22/h5-7,9-13,17-18,22,30H,3-4,8,14-16H2,1-2H3,(H,37,39).
What are the key properties of N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide?
N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide has a molecular weight of 623.68 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide is sourced from PubChem (CID 50991028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).