(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde

C31H30FN3O4 — CID 87159478

IUPAC(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@H](C=O)[C@@H](C)[C@@]3(C)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H30FN3O4/c1-21-26(20-36)39-28(30(21,2)32)35-19-18-27(33-29(35)37)34-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-3)17-15-24/h4-21,26,28H,1-3H3,(H,33,34,37)/t21-,26-,28-,30-/m1/s1
InChIKeyWLACXDYGXTWPGE-LYFQOWASSA-N
MW527.60 g/mol
LogP5.12
Rot. Bonds8

About (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde

(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde (PubChem CID 87159478) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde
PubChem CID87159478
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@H](C=O)[C@@H](C)[C@@]3(C)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H30FN3O4/c1-21-26(20-36)39-28(30(21,2)32)35-19-18-27(33-29(35)37)34-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-3)17-15-24/h4-21,26,28H,1-3H3,(H,33,34,37)/t21-,26-,28-,30-/m1/s1
InChIKeyWLACXDYGXTWPGE-LYFQOWASSA-N
XLogP5.12
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(4R,5R)-3,3-difluoro-5-[(1R)-1-hydroxyethyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59503986
[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
CID 134359679
1-methyl-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 139505469
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320
4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10582117
1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde
CID 159451702
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 157338814
[(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium
CID 88956212
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 175677943
[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane
CID 123996887
S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
CID 90397484

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde (CID 87159478) is (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde is COc1ccc(C(Nc2ccn([C@@H]3O[C@H](C=O)[C@@H](C)[C@@]3(C)F)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde?
The InChIKey is WLACXDYGXTWPGE-LYFQOWASSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-21-26(20-36)39-28(30(21,2)32)35-19-18-27(33-29(35)37)34-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-3)17-15-24/h4-21,26,28H,1-3H3,(H,33,34,37)/t21-,26-,28-,30-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde?
(2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde has a molecular weight of 527.60 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4-fluoro-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dimethyloxolane-2-carbaldehyde is sourced from PubChem (CID 87159478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).