CID 159139030

C19H30BBrN7O6S — CID 159139030

IUPAC—
SMILESC.COCCNc1ncc(Br)nc1C(=O)OC.COCCNc1nccnc1C(=O)OC.[B]=NS
InChIInChI=1S/C9H12BrN3O3.C9H13N3O3.CH4.BHNS/c1-15-4-3-11-8-7(9(14)16-2)13-6(10)5-12-8;1-14-6-5-12-8-7(9(13)15-2)10-3-4-11-8;;1-2-3/h5H,3-4H2,1-2H3,(H,11,12);3-4H,5-6H2,1-2H3,(H,11,12);1H4;3H
InChIKeyYSOGWENRCSTYDR-UHFFFAOYSA-N
MW575.28 g/mol
LogP2.22
Rot. Bonds10

About CID 159139030

CID 159139030 (PubChem CID 159139030) has the molecular formula C19H30BBrN7O6S and a molecular weight of 575.28 g/mol.

Molecular Properties

Compound NameCID 159139030
PubChem CID159139030
Molecular FormulaC19H30BBrN7O6S
Molecular Weight575.28 g/mol
Exact Mass574.13
IUPAC Name—
SMILESC.COCCNc1ncc(Br)nc1C(=O)OC.COCCNc1nccnc1C(=O)OC.[B]=NS
InChIInChI=1S/C9H12BrN3O3.C9H13N3O3.CH4.BHNS/c1-15-4-3-11-8-7(9(14)16-2)13-6(10)5-12-8;1-14-6-5-12-8-7(9(13)15-2)10-3-4-11-8;;1-2-3/h5H,3-4H2,1-2H3,(H,11,12);3-4H,5-6H2,1-2H3,(H,11,12);1H4;3H
InChIKeyYSOGWENRCSTYDR-UHFFFAOYSA-N
XLogP2.22
TPSA159.04 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.28
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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methyl 2,6-bis(2-methoxyethylamino)-5-nitropyrimidine-4-carboxylate
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3-[(5-bromo-3-fluoro-2-pyridinyl)amino]-N-(2-methoxyethyl)propanamide
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ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880

Frequently Asked Questions

What is the IUPAC name of CID 159139030?
The IUPAC name of CID 159139030 (CID 159139030) is not available.
What is the SMILES notation for CID 159139030?
The canonical SMILES for CID 159139030 is C.COCCNc1ncc(Br)nc1C(=O)OC.COCCNc1nccnc1C(=O)OC.[B]=NS.
What is the InChIKey of CID 159139030?
The InChIKey is YSOGWENRCSTYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3.C9H13N3O3.CH4.BHNS/c1-15-4-3-11-8-7(9(14)16-2)13-6(10)5-12-8;1-14-6-5-12-8-7(9(13)15-2)10-3-4-11-8;;1-2-3/h5H,3-4H2,1-2H3,(H,11,12);3-4H,5-6H2,1-2H3,(H,11,12);1H4;3H.
What are the key properties of CID 159139030?
CID 159139030 has a molecular weight of 575.28 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159139030 is sourced from PubChem (CID 159139030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).