6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide

C22H30N4O4Si — CID 125498611

IUPAC6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
SMILESCc1nc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C22H30N4O4Si/c1-14-24-16(12-30-31(5,6)22(2,3)4)10-18(25-14)21(28)23-11-15-7-8-19-17(9-15)26-20(27)13-29-19/h7-10H,11-13H2,1-6H3,(H,23,28)(H,26,27)
InChIKeyWBCXYUXDFAUCRQ-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.57
Rot. Bonds6

About 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide (PubChem CID 125498611) has the molecular formula C22H30N4O4Si and a molecular weight of 442.59 g/mol. Its IUPAC name is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
PubChem CID125498611
Molecular FormulaC22H30N4O4Si
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
SMILESCc1nc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)n1
InChIInChI=1S/C22H30N4O4Si/c1-14-24-16(12-30-31(5,6)22(2,3)4)10-18(25-14)21(28)23-11-15-7-8-19-17(9-15)26-20(27)13-29-19/h7-10H,11-13H2,1-6H3,(H,23,28)(H,26,27)
InChIKeyWBCXYUXDFAUCRQ-UHFFFAOYSA-N
XLogP3.57
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrimidine-4-carboxamide
CID 71232261
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(3-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 71232258
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123401
6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123341
2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91363917
6-[5-(1-cyclopropyl-6-oxo-3-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 89158106
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 59764253
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
[(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 89388126
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
CID 59460650

Frequently Asked Questions

What is the IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide (CID 125498611) is 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide is Cc1nc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)n1.
What is the InChIKey of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
The InChIKey is WBCXYUXDFAUCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4Si/c1-14-24-16(12-30-31(5,6)22(2,3)4)10-18(25-14)21(28)23-11-15-7-8-19-17(9-15)26-20(27)13-29-19/h7-10H,11-13H2,1-6H3,(H,23,28)(H,26,27).
What are the key properties of 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide?
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 125498611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).