2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid

C27H43N3O2Si2 — CID 46917474

IUPAC2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC[Si](CC)(CC)c1cc(N(CC2CC2)c2ncc(C(=O)O)cn2)cc([Si](CC)(CC)CC)c1
InChIInChI=1S/C27H43N3O2Si2/c1-7-33(8-2,9-3)24-15-23(16-25(17-24)34(10-4,11-5)12-6)30(20-21-13-14-21)27-28-18-22(19-29-27)26(31)32/h15-19,21H,7-14,20H2,1-6H3,(H,31,32)
InChIKeyRNOVBZDJVCOCCQ-UHFFFAOYSA-N
MW497.83 g/mol
LogP6.15
Rot. Bonds13

About 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid

2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 46917474) has the molecular formula C27H43N3O2Si2 and a molecular weight of 497.83 g/mol. Its IUPAC name is 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID46917474
Molecular FormulaC27H43N3O2Si2
Molecular Weight497.83 g/mol
Exact Mass497.29
IUPAC Name2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid
SMILESCC[Si](CC)(CC)c1cc(N(CC2CC2)c2ncc(C(=O)O)cn2)cc([Si](CC)(CC)CC)c1
InChIInChI=1S/C27H43N3O2Si2/c1-7-33(8-2,9-3)24-15-23(16-25(17-24)34(10-4,11-5)12-6)30(20-21-13-14-21)27-28-18-22(19-29-27)26(31)32/h15-19,21H,7-14,20H2,1-6H3,(H,31,32)
InChIKeyRNOVBZDJVCOCCQ-UHFFFAOYSA-N
XLogP6.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.83
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-(4-Fluorophenyl)-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 59376218
2-((3-Fluorophenyl)amino)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 90052117
2-[N-(2-methylpropyl)-3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
CID 154656058
2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
CID 164967808
2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
CID 164967809
4-[(2-Fluorophenyl)amino]pyrimidine-5-carboxylicacid
CID 28906049
4-(4-Fluoroanilino)pyrimidine-5-carboxylic acid
CID 28906055
2-(2-Fluoroanilino)pyrimidine-5-carboxylic acid
CID 82289989
2-(4-Fluoroanilino)pyrimidine-5-carboxylic acid
CID 82289990
2-(3-Fluoroanilino)pyrimidine-5-carboxylic acid
CID 82289991
4-[(3-Fluorophenyl)amino]pyrimidine-5-carboxylic acid
CID 83713656
2-(N-ethyl-3-fluoroanilino)pyrimidine-5-carboxylic acid
CID 104218192

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid (CID 46917474) is 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid is CC[Si](CC)(CC)c1cc(N(CC2CC2)c2ncc(C(=O)O)cn2)cc([Si](CC)(CC)CC)c1.
What is the InChIKey of 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is RNOVBZDJVCOCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O2Si2/c1-7-33(8-2,9-3)24-15-23(16-25(17-24)34(10-4,11-5)12-6)30(20-21-13-14-21)27-28-18-22(19-29-27)26(31)32/h15-19,21H,7-14,20H2,1-6H3,(H,31,32).
What are the key properties of 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid?
2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 497.83 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyclopropylmethyl)-3,5-bis(triethylsilyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46917474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).