N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide

C31H33F2N5O4S — CID 162560131

IUPACN-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide
SMILESCCCCC1=C(Cc2ccc(-c3ccccc3S(=O)NC(=O)C3CC3)cc2)C(=O)N(c2ncc(OC(F)F)cn2)C(C)N1
InChIInChI=1S/C31H33F2N5O4S/c1-3-4-8-26-25(29(40)38(19(2)36-26)31-34-17-23(18-35-31)42-30(32)33)16-20-10-12-21(13-11-20)24-7-5-6-9-27(24)43(41)37-28(39)22-14-15-22/h5-7,9-13,17-19,22,30,36H,3-4,8,14-16H2,1-2H3,(H,37,39)
InChIKeyNQKQAIIPJMEGSC-UHFFFAOYSA-N
MW609.70 g/mol
LogP5.26
Rot. Bonds12

About N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide

N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide (PubChem CID 162560131) has the molecular formula C31H33F2N5O4S and a molecular weight of 609.70 g/mol. Its IUPAC name is N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide
PubChem CID162560131
Molecular FormulaC31H33F2N5O4S
Molecular Weight609.70 g/mol
Exact Mass609.22
IUPAC NameN-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide
SMILESCCCCC1=C(Cc2ccc(-c3ccccc3S(=O)NC(=O)C3CC3)cc2)C(=O)N(c2ncc(OC(F)F)cn2)C(C)N1
InChIInChI=1S/C31H33F2N5O4S/c1-3-4-8-26-25(29(40)38(19(2)36-26)31-34-17-23(18-35-31)42-30(32)33)16-20-10-12-21(13-11-20)24-7-5-6-9-27(24)43(41)37-28(39)22-14-15-22/h5-7,9-13,17-19,22,30,36H,3-4,8,14-16H2,1-2H3,(H,37,39)
InChIKeyNQKQAIIPJMEGSC-UHFFFAOYSA-N
XLogP5.26
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide (CID 162560131) is N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide is CCCCC1=C(Cc2ccc(-c3ccccc3S(=O)NC(=O)C3CC3)cc2)C(=O)N(c2ncc(OC(F)F)cn2)C(C)N1.
What is the InChIKey of N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide?
The InChIKey is NQKQAIIPJMEGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4S/c1-3-4-8-26-25(29(40)38(19(2)36-26)31-34-17-23(18-35-31)42-30(32)33)16-20-10-12-21(13-11-20)24-7-5-6-9-27(24)43(41)37-28(39)22-14-15-22/h5-7,9-13,17-19,22,30,36H,3-4,8,14-16H2,1-2H3,(H,37,39).
What are the key properties of N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide?
N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide has a molecular weight of 609.70 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[6-butyl-3-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-4-oxo-1,2-dihydropyrimidin-5-yl]methyl]phenyl]phenyl]sulfinylcyclopropanecarboxamide is sourced from PubChem (CID 162560131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).