N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C33H44FN3O5S — CID 91417925

IUPACN-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)OC1CC(OCc2ccccc2)CC(C=Cc2c(C(C)C)nc(N(C)S(C)(=O)=O)nc2C2C=CC(F)=CC2C)O1
InChIInChI=1S/C33H44FN3O5S/c1-21(2)31-29(32(28-15-13-25(34)17-23(28)5)36-33(35-31)37(6)43(7,38)39)16-14-26-18-27(19-30(42-26)41-22(3)4)40-20-24-11-9-8-10-12-24/h8-17,21-23,26-28,30H,18-20H2,1-7H3
InChIKeyUUUZKRBXXKKEIR-UHFFFAOYSA-N
MW613.80 g/mol
LogP6.67
Rot. Bonds11

About N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 91417925) has the molecular formula C33H44FN3O5S and a molecular weight of 613.80 g/mol. Its IUPAC name is N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID91417925
Molecular FormulaC33H44FN3O5S
Molecular Weight613.80 g/mol
Exact Mass613.30
IUPAC NameN-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)OC1CC(OCc2ccccc2)CC(C=Cc2c(C(C)C)nc(N(C)S(C)(=O)=O)nc2C2C=CC(F)=CC2C)O1
InChIInChI=1S/C33H44FN3O5S/c1-21(2)31-29(32(28-15-13-25(34)17-23(28)5)36-33(35-31)37(6)43(7,38)39)16-14-26-18-27(19-30(42-26)41-22(3)4)40-20-24-11-9-8-10-12-24/h8-17,21-23,26-28,30H,18-20H2,1-7H3
InChIKeyUUUZKRBXXKKEIR-UHFFFAOYSA-N
XLogP6.67
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928592
(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane
CID 56629773
tert-butyl 2-[(4R,6R)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 98043892
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane
CID 101008857
(2-fluoro-4-phenylmethoxycyclopentyl) methanesulfonate
CID 88531397
(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
CID 44517861
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
(3-phenylmethoxycyclobutyl) ethanesulfonate
CID 87670709
N-[[(2R,3S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-7-propan-2-yloxy-2,3,6,7-tetrahydrooxepin-4-yl]methyl]-4-methylbenzenesulfonamide
CID 122231158
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 91417925) is N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)OC1CC(OCc2ccccc2)CC(C=Cc2c(C(C)C)nc(N(C)S(C)(=O)=O)nc2C2C=CC(F)=CC2C)O1.
What is the InChIKey of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is UUUZKRBXXKKEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN3O5S/c1-21(2)31-29(32(28-15-13-25(34)17-23(28)5)36-33(35-31)37(6)43(7,38)39)16-14-26-18-27(19-30(42-26)41-22(3)4)40-20-24-11-9-8-10-12-24/h8-17,21-23,26-28,30H,18-20H2,1-7H3.
What are the key properties of N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 613.80 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-[2-(4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 91417925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).