(2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

C21H39ClN4O2Si — CID 58630542

IUPAC(2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CCC[Si](C)(C)C)nc(Cl)n1
InChIInChI=1S/C21H39ClN4O2Si/c1-7-28-12-9-11-23-20(27)18(14-16(2)3)25-19-15-17(24-21(22)26-19)10-8-13-29(4,5)6/h15-16,18H,7-14H2,1-6H3,(H,23,27)(H,24,25,26)/t18-/m0/s1
InChIKeyVKJOCTRGBNSFCC-SFHVURJKSA-N
MW443.11 g/mol
LogP4.77
Rot. Bonds14

About (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

(2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (PubChem CID 58630542) has the molecular formula C21H39ClN4O2Si and a molecular weight of 443.11 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
PubChem CID58630542
Molecular FormulaC21H39ClN4O2Si
Molecular Weight443.11 g/mol
Exact Mass442.25
IUPAC Name(2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CCC[Si](C)(C)C)nc(Cl)n1
InChIInChI=1S/C21H39ClN4O2Si/c1-7-28-12-9-11-23-20(27)18(14-16(2)3)25-19-15-17(24-21(22)26-19)10-8-13-29(4,5)6/h15-16,18H,7-14H2,1-6H3,(H,23,27)(H,24,25,26)/t18-/m0/s1
InChIKeyVKJOCTRGBNSFCC-SFHVURJKSA-N
XLogP4.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.11
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-4-methyl-2-[(6-propyl-2-quinolin-3-ylpyrimidin-4-yl)amino]pentanamide
CID 23568731
2-[[6-(cyclohexyloxymethyl)-2-imidazol-1-ylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
CID 23568629
(2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
CID 160851213
2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide
CID 23568623
N-[1-(3-ethoxypropylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78785278
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
2,6-dichloro-N-(3-ethoxypropyl)pyridine-4-carboxamide
CID 43090785
(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide
CID 58630544
N-(3-ethoxypropyl)-2-methoxypropanamide
CID 115588519
2-(3-chlorophenoxy)-N-(3-ethoxypropyl)propanamide
CID 46770327
(2S)-N-(3-ethoxypropyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]propanamide
CID 38958525
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-ethoxypropyl)butanamide
CID 51253386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (CID 58630542) is (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CCC[Si](C)(C)C)nc(Cl)n1.
What is the InChIKey of (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The InChIKey is VKJOCTRGBNSFCC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39ClN4O2Si/c1-7-28-12-9-11-23-20(27)18(14-16(2)3)25-19-15-17(24-21(22)26-19)10-8-13-29(4,5)6/h15-16,18H,7-14H2,1-6H3,(H,23,27)(H,24,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
(2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide has a molecular weight of 443.11 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is sourced from PubChem (CID 58630542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).