tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate

C30H31FN4O4 — CID 11398442

IUPACtert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1cccnc1
InChIInChI=1S/C30H31FN4O4/c1-20-26(23-14-8-9-15-24(23)31)27(36)35(29(38)34(20)18-21-11-10-16-32-17-21)19-25(22-12-6-5-7-13-22)33-28(37)39-30(2,3)4/h5-17,25H,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1
InChIKeyFHNMSBCHKDYBSO-VWLOTQADSA-N
MW530.60 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 11398442) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate
PubChem CID11398442
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Nametert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1cccnc1
InChIInChI=1S/C30H31FN4O4/c1-20-26(23-14-8-9-15-24(23)31)27(36)35(29(38)34(20)18-21-11-10-16-32-17-21)19-25(22-12-6-5-7-13-22)33-28(37)39-30(2,3)4/h5-17,25H,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1
InChIKeyFHNMSBCHKDYBSO-VWLOTQADSA-N
XLogP4.83
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 66602218
tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 22507035
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 59085006
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 71047299
methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate
CID 175028394
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate
CID 67143590
3-[(2R)-2-amino-2-phenylethyl]-1-benzyl-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione
CID 11421385
tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate
CID 23450012
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 22507040
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 11272935
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 11444885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate (CID 11398442) is tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate is Cc1c(-c2ccccc2F)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1cccnc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is FHNMSBCHKDYBSO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-20-26(23-14-8-9-15-24(23)31)27(36)35(29(38)34(20)18-21-11-10-16-32-17-21)19-25(22-12-6-5-7-13-22)33-28(37)39-30(2,3)4/h5-17,25H,18-19H2,1-4H3,(H,33,37)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 530.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 11398442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).