tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C20H24F2N4O3 — CID 123676465

IUPACtert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncc(CO)cn2)CC1c1cc(F)ccc1F
InChIInChI=1S/C20H24F2N4O3/c1-20(2,3)29-19(28)25-17-10-26(18-23-7-12(11-27)8-24-18)9-15(17)14-6-13(21)4-5-16(14)22/h4-8,15,17,27H,9-11H2,1-3H3,(H,25,28)
InChIKeyZDHZFYIFXXAZSA-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 123676465) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID123676465
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Nametert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncc(CO)cn2)CC1c1cc(F)ccc1F
InChIInChI=1S/C20H24F2N4O3/c1-20(2,3)29-19(28)25-17-10-26(18-23-7-12(11-27)8-24-18)9-15(17)14-6-13(21)4-5-16(14)22/h4-8,15,17,27H,9-11H2,1-3H3,(H,25,28)
InChIKeyZDHZFYIFXXAZSA-UHFFFAOYSA-N
XLogP2.74
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66692513
tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-piperidin-4-ylethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 66695999
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179880
tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 87111022
tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66742614
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179874
tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 123710983
tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123915769
tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 78059688
tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 144535322
tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 144535355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 123676465) is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ncc(CO)cn2)CC1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZDHZFYIFXXAZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-20(2,3)29-19(28)25-17-10-26(18-23-7-12(11-27)8-24-18)9-15(17)14-6-13(21)4-5-16(14)22/h4-8,15,17,27H,9-11H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 406.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123676465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).