benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate

C21H20FN5O4 — CID 142236115

IUPACbenzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate
SMILESNc1c(C(=O)NCc2ccc(F)cc2)nc(CNC(=O)OCc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H20FN5O4/c22-15-8-6-13(7-9-15)10-24-20(29)18-17(23)19(28)27-16(26-18)11-25-21(30)31-12-14-4-2-1-3-5-14/h1-9H,10-12,23H2,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyALQPGQWGNGPSHM-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.85
Rot. Bonds7

About benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate

benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate (PubChem CID 142236115) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate
PubChem CID142236115
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Namebenzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate
SMILESNc1c(C(=O)NCc2ccc(F)cc2)nc(CNC(=O)OCc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H20FN5O4/c22-15-8-6-13(7-9-15)10-24-20(29)18-17(23)19(28)27-16(26-18)11-25-21(30)31-12-14-4-2-1-3-5-14/h1-9H,10-12,23H2,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyALQPGQWGNGPSHM-UHFFFAOYSA-N
XLogP1.85
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
CID 101435256
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 24807791
2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601685
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
2-benzyl-N-[(3-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601654
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
benzyl N-[[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 16920837

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate (CID 142236115) is benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate is Nc1c(C(=O)NCc2ccc(F)cc2)nc(CNC(=O)OCc2ccccc2)[nH]c1=O.
What is the InChIKey of benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
The InChIKey is ALQPGQWGNGPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c22-15-8-6-13(7-9-15)10-24-20(29)18-17(23)19(28)27-16(26-18)11-25-21(30)31-12-14-4-2-1-3-5-14/h1-9H,10-12,23H2,(H,24,29)(H,25,30)(H,26,27,28).
What are the key properties of benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate?
benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate has a molecular weight of 425.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-amino-4-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 142236115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).