[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate

C30H45FN4O6Si — CID 140574699

IUPAC[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCC(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H45FN4O6Si/c1-28(2,3)25(41-27(32)39)30(14-13-19(15-30)17-40-42(7,8)29(4,5)6)26-34-21(22(36)24(38)35-26)23(37)33-16-18-9-11-20(31)12-10-18/h9-12,19,25,36H,13-17H2,1-8H3,(H2,32,39)(H,33,37)(H,34,35,38)
InChIKeyDQYJZZJJWLPFMN-UHFFFAOYSA-N
MW604.80 g/mol
LogP5.11
Rot. Bonds9

About [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate

[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate (PubChem CID 140574699) has the molecular formula C30H45FN4O6Si and a molecular weight of 604.80 g/mol. Its IUPAC name is [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate
PubChem CID140574699
Molecular FormulaC30H45FN4O6Si
Molecular Weight604.80 g/mol
Exact Mass604.31
IUPAC Name[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate
SMILESCC(C)(C)C(OC(N)=O)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCC(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H45FN4O6Si/c1-28(2,3)25(41-27(32)39)30(14-13-19(15-30)17-40-42(7,8)29(4,5)6)26-34-21(22(36)24(38)35-26)23(37)33-16-18-9-11-20(31)12-10-18/h9-12,19,25,36H,13-17H2,1-8H3,(H2,32,39)(H,33,37)(H,34,35,38)
InChIKeyDQYJZZJJWLPFMN-UHFFFAOYSA-N
XLogP5.11
TPSA156.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
2-(2-amino-1-methoxypropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598620
2-[2-(diethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598635
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135932130
4-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 136658860
2-(1-acetylpiperidin-3-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601585
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-methyl-1-(pyridine-2-carbonyl)piperidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598699
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-[1-(pyrazine-2-carbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxamide
CID 135598685
2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601685
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-[2-(pyrazine-2-carbonylamino)propan-2-yl]-1H-pyrimidine-4-carboxamide
CID 135598679
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598712
9-amino-9-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66595225

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate?
The IUPAC name of [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate (CID 140574699) is [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate is CC(C)(C)C(OC(N)=O)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCC(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate?
The InChIKey is DQYJZZJJWLPFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN4O6Si/c1-28(2,3)25(41-27(32)39)30(14-13-19(15-30)17-40-42(7,8)29(4,5)6)26-34-21(22(36)24(38)35-26)23(37)33-16-18-9-11-20(31)12-10-18/h9-12,19,25,36H,13-17H2,1-8H3,(H2,32,39)(H,33,37)(H,34,35,38).
What are the key properties of [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate?
[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate has a molecular weight of 604.80 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]cyclopentyl]-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 140574699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).