2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine

C22H31FN4O3 — CID 172585866

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine
SMILESCCCCC(F)(CCC)COc1nc(-c2c(OC)ncnc2C2CC2)ncc1OC
InChIInChI=1S/C22H31FN4O3/c1-5-7-11-22(23,10-6-2)13-30-20-16(28-3)12-24-19(27-20)17-18(15-8-9-15)25-14-26-21(17)29-4/h12,14-15H,5-11,13H2,1-4H3
InChIKeyLVBNXTCLDHOZIQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.91
Rot. Bonds12

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine (PubChem CID 172585866) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine
PubChem CID172585866
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine
SMILESCCCCC(F)(CCC)COc1nc(-c2c(OC)ncnc2C2CC2)ncc1OC
InChIInChI=1S/C22H31FN4O3/c1-5-7-11-22(23,10-6-2)13-30-20-16(28-3)12-24-19(27-20)17-18(15-8-9-15)25-14-26-21(17)29-4/h12,14-15H,5-11,13H2,1-4H3
InChIKeyLVBNXTCLDHOZIQ-UHFFFAOYSA-N
XLogP4.91
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine
CID 172585474
2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-4-[[6-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]-5-fluoro-3-pyridinyl]methoxy]-5-methoxypyrimidine
CID 172585613
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxy-4-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethoxy]pyrimidine
CID 172586088
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethyl)-4-methylsulfanylpyrimidine
CID 172586320
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethoxy)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172586423
4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
CID 177165344
5-chloro-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methylsulfanylpyrimidine
CID 172585981
(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine
CID 172585680
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-methylpyrimidine
CID 172586381
4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-ethyl-1,3,5-triazin-2-amine
CID 177165307
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidine
CID 172585643
ethyl (E)-3-[4-amino-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]prop-2-enoate
CID 175950625

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine (CID 172585866) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine is CCCCC(F)(CCC)COc1nc(-c2c(OC)ncnc2C2CC2)ncc1OC.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine?
The InChIKey is LVBNXTCLDHOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-5-7-11-22(23,10-6-2)13-30-20-16(28-3)12-24-19(27-20)17-18(15-8-9-15)25-14-26-21(17)29-4/h12,14-15H,5-11,13H2,1-4H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine has a molecular weight of 418.51 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-(2-fluoro-2-propylhexoxy)-5-methoxypyrimidine is sourced from PubChem (CID 172585866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).