4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine

C32H54N4O3Si2 — CID 66798205

IUPAC4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine
SMILESCO[C@H]1Cc2ccccc2[C@@H]1c1nc(N)cc(N[C@@H]2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2)n1
InChIInChI=1S/C32H54N4O3Si2/c1-31(2,3)40(8,9)38-20-22-16-23(18-25(22)39-41(10,11)32(4,5)6)34-28-19-27(33)35-30(36-28)29-24-15-13-12-14-21(24)17-26(29)37-7/h12-15,19,22-23,25-26,29H,16-18,20H2,1-11H3,(H3,33,34,35,36)/t22-,23+,25-,26-,29-/m0/s1
InChIKeyRRUGXEBDKMEWIQ-BTCYMDFISA-N
MW598.98 g/mol
LogP7.36
Rot. Bonds9

About 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine

4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine (PubChem CID 66798205) has the molecular formula C32H54N4O3Si2 and a molecular weight of 598.98 g/mol. Its IUPAC name is 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine
PubChem CID66798205
Molecular FormulaC32H54N4O3Si2
Molecular Weight598.98 g/mol
Exact Mass598.37
IUPAC Name4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine
SMILESCO[C@H]1Cc2ccccc2[C@@H]1c1nc(N)cc(N[C@@H]2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2)n1
InChIInChI=1S/C32H54N4O3Si2/c1-31(2,3)40(8,9)38-20-22-16-23(18-25(22)39-41(10,11)32(4,5)6)34-28-19-27(33)35-30(36-28)29-24-15-13-12-14-21(24)17-26(29)37-7/h12-15,19,22-23,25-26,29H,16-18,20H2,1-11H3,(H3,33,34,35,36)/t22-,23+,25-,26-,29-/m0/s1
InChIKeyRRUGXEBDKMEWIQ-BTCYMDFISA-N
XLogP7.36
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.98
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine (CID 66798205) is 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine is CO[C@H]1Cc2ccccc2[C@@H]1c1nc(N)cc(N[C@@H]2C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2)n1.
What is the InChIKey of 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine?
The InChIKey is RRUGXEBDKMEWIQ-BTCYMDFISA-N. The full InChI is InChI=1S/C32H54N4O3Si2/c1-31(2,3)40(8,9)38-20-22-16-23(18-25(22)39-41(10,11)32(4,5)6)34-28-19-27(33)35-30(36-28)29-24-15-13-12-14-21(24)17-26(29)37-7/h12-15,19,22-23,25-26,29H,16-18,20H2,1-11H3,(H3,33,34,35,36)/t22-,23+,25-,26-,29-/m0/s1.
What are the key properties of 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine?
4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine has a molecular weight of 598.98 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]-2-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 66798205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).