4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one

C22H42N4O3Si — CID 157423335

IUPAC4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one
SMILESCCCC[C@@H](CCO[Si](C)(C)C(C)(C)C)Nc1nc(N)nc(CCC(C)=O)c1OC
InChIInChI=1S/C22H42N4O3Si/c1-9-10-11-17(14-15-29-30(7,8)22(3,4)5)24-20-19(28-6)18(13-12-16(2)27)25-21(23)26-20/h17H,9-15H2,1-8H3,(H3,23,24,25,26)/t17-/m0/s1
InChIKeyLRQDDZXQIJCJAX-KRWDZBQOSA-N
MW438.69 g/mol
LogP4.97
Rot. Bonds13

About 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one

4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one (PubChem CID 157423335) has the molecular formula C22H42N4O3Si and a molecular weight of 438.69 g/mol. Its IUPAC name is 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one
PubChem CID157423335
Molecular FormulaC22H42N4O3Si
Molecular Weight438.69 g/mol
Exact Mass438.30
IUPAC Name4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one
SMILESCCCC[C@@H](CCO[Si](C)(C)C(C)(C)C)Nc1nc(N)nc(CCC(C)=O)c1OC
InChIInChI=1S/C22H42N4O3Si/c1-9-10-11-17(14-15-29-30(7,8)22(3,4)5)24-20-19(28-6)18(13-12-16(2)27)25-21(23)26-20/h17H,9-15H2,1-8H3,(H3,23,24,25,26)/t17-/m0/s1
InChIKeyLRQDDZXQIJCJAX-KRWDZBQOSA-N
XLogP4.97
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.69
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-(2-amino-6-((1-hydroxyheptan-3-yl)amino)-5-methoxypyrimidin-4-yl)propanoic acid
CID 134562797
3-[2-Amino-6-(1-hydroxyheptan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid
CID 134562800
3-[2-Amino-6-(1-hydroxyhexan-3-ylamino)-5-methoxypyrimidin-4-yl]propanoic acid
CID 134572410
Ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate
CID 134572787
ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate
CID 141635727
3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate
CID 161138884

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one?
The IUPAC name of 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one (CID 157423335) is 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one.
What is the SMILES notation for 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one?
The canonical SMILES for 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one is CCCC[C@@H](CCO[Si](C)(C)C(C)(C)C)Nc1nc(N)nc(CCC(C)=O)c1OC.
What is the InChIKey of 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one?
The InChIKey is LRQDDZXQIJCJAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H42N4O3Si/c1-9-10-11-17(14-15-29-30(7,8)22(3,4)5)24-20-19(28-6)18(13-12-16(2)27)25-21(23)26-20/h17H,9-15H2,1-8H3,(H3,23,24,25,26)/t17-/m0/s1.
What are the key properties of 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one?
4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one has a molecular weight of 438.69 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]butan-2-one is sourced from PubChem (CID 157423335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).