4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile

C31H38N4O5Si — CID 167524315

IUPAC4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N[C@H]2CO[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]32)nc(C#N)n1
InChIInChI=1S/C31H38N4O5Si/c1-30(2,3)41(21-13-9-7-10-14-21,22-15-11-8-12-16-22)38-20-24-29-28(39-31(4,5)40-29)23(19-37-24)33-25-17-27(36-6)35-26(18-32)34-25/h7-17,23-24,28-29H,19-20H2,1-6H3,(H,33,34,35)/t23-,24+,28+,29-/m0/s1
InChIKeyOSEGLNOXQMDWEE-OTEJSBPHSA-N
MW574.75 g/mol
LogP3.63
Rot. Bonds8

About 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile

4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile (PubChem CID 167524315) has the molecular formula C31H38N4O5Si and a molecular weight of 574.75 g/mol. Its IUPAC name is 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile
PubChem CID167524315
Molecular FormulaC31H38N4O5Si
Molecular Weight574.75 g/mol
Exact Mass574.26
IUPAC Name4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile
SMILESCOc1cc(N[C@H]2CO[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]32)nc(C#N)n1
InChIInChI=1S/C31H38N4O5Si/c1-30(2,3)41(21-13-9-7-10-14-21,22-15-11-8-12-16-22)38-20-24-29-28(39-31(4,5)40-29)23(19-37-24)33-25-17-27(36-6)35-26(18-32)34-25/h7-17,23-24,28-29H,19-20H2,1-6H3,(H,33,34,35)/t23-,24+,28+,29-/m0/s1
InChIKeyOSEGLNOXQMDWEE-OTEJSBPHSA-N
XLogP3.63
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile with MolForge

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Related Compounds

(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762
3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile
CID 66825674
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
2-[[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]-6-methoxypyridine-4-carbonitrile
CID 165180189
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
(3aS,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 91310522
(3aS,6S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 58679030

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
The IUPAC name of 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile (CID 167524315) is 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile is COc1cc(N[C@H]2CO[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC(C)(C)O[C@@H]32)nc(C#N)n1.
What is the InChIKey of 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
The InChIKey is OSEGLNOXQMDWEE-OTEJSBPHSA-N. The full InChI is InChI=1S/C31H38N4O5Si/c1-30(2,3)41(21-13-9-7-10-14-21,22-15-11-8-12-16-22)38-20-24-29-28(39-31(4,5)40-29)23(19-37-24)33-25-17-27(36-6)35-26(18-32)34-25/h7-17,23-24,28-29H,19-20H2,1-6H3,(H,33,34,35)/t23-,24+,28+,29-/m0/s1.
What are the key properties of 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile?
4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile has a molecular weight of 574.75 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]amino]-6-methoxypyrimidine-2-carbonitrile is sourced from PubChem (CID 167524315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).