5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine

C31H34N6O5 — CID 118711755

IUPAC5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1ccc(O[C@@H]([C@H](COCc2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C31H34N6O5/c1-37(2)31-33-18-23(19-34-31)29(41-26-14-10-24(38-3)11-15-26)30(42-27-16-12-25(39-4)13-17-27)28(35-36-32)21-40-20-22-8-6-5-7-9-22/h5-19,28-30H,20-21H2,1-4H3/t28-,29+,30-/m0/s1
InChIKeyRSIFCUOZQVTKLW-JBOQNHBVSA-N
MW570.65 g/mol
LogP6.02
Rot. Bonds15

About 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine

5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 118711755) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine
PubChem CID118711755
Molecular FormulaC31H34N6O5
Molecular Weight570.65 g/mol
Exact Mass570.26
IUPAC Name5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1ccc(O[C@@H]([C@H](COCc2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C31H34N6O5/c1-37(2)31-33-18-23(19-34-31)29(41-26-14-10-24(38-3)11-15-26)30(42-27-16-12-25(39-4)13-17-27)28(35-36-32)21-40-20-22-8-6-5-7-9-22/h5-19,28-30H,20-21H2,1-4H3/t28-,29+,30-/m0/s1
InChIKeyRSIFCUOZQVTKLW-JBOQNHBVSA-N
XLogP6.02
TPSA123.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine (CID 118711755) is 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine is COc1ccc(O[C@@H]([C@H](COCc2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1.
What is the InChIKey of 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is RSIFCUOZQVTKLW-JBOQNHBVSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-37(2)31-33-18-23(19-34-31)29(41-26-14-10-24(38-3)11-15-26)30(42-27-16-12-25(39-4)13-17-27)28(35-36-32)21-40-20-22-8-6-5-7-9-22/h5-19,28-30H,20-21H2,1-4H3/t28-,29+,30-/m0/s1.
What are the key properties of 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine?
5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 570.65 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,3S)-3-azido-1,2-bis(4-methoxyphenoxy)-4-phenylmethoxybutyl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 118711755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).