CID 70943586

C12H18BN4O6 — CID 70943586

IUPAC—
SMILESCc1cn(CC(=O)N(CC[B]OCN)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18BN4O6/c1-8-4-17(12(22)15-11(8)21)5-9(18)16(6-10(19)20)3-2-13-23-7-14/h4H,2-3,5-7,14H2,1H3,(H,19,20)(H,15,21,22)
InChIKeyUZFYEPRRMHODQM-UHFFFAOYSA-N
MW325.11 g/mol
LogP-2.27
Rot. Bonds9

About CID 70943586

CID 70943586 (PubChem CID 70943586) has the molecular formula C12H18BN4O6 and a molecular weight of 325.11 g/mol.

Molecular Properties

Compound NameCID 70943586
PubChem CID70943586
Molecular FormulaC12H18BN4O6
Molecular Weight325.11 g/mol
Exact Mass325.13
IUPAC Name—
SMILESCc1cn(CC(=O)N(CC[B]OCN)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18BN4O6/c1-8-4-17(12(22)15-11(8)21)5-9(18)16(6-10(19)20)3-2-13-23-7-14/h4H,2-3,5-7,14H2,1H3,(H,19,20)(H,15,21,22)
InChIKeyUZFYEPRRMHODQM-UHFFFAOYSA-N
XLogP-2.27
TPSA147.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
2-[2-acetamidoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid;ethane
CID 143450884
N-(2-aminoethyl)-N-(3,3-dimethyl-2-oxobutyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 58903954
2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 167509110
N-ethyl-N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60759943
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
CID 140514369
4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 71657262
ethyl (2S)-2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 91000397
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
CID 11081955
methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 10713526
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 25034631

Frequently Asked Questions

What is the IUPAC name of CID 70943586?
The IUPAC name of CID 70943586 (CID 70943586) is not available.
What is the SMILES notation for CID 70943586?
The canonical SMILES for CID 70943586 is Cc1cn(CC(=O)N(CC[B]OCN)CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of CID 70943586?
The InChIKey is UZFYEPRRMHODQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN4O6/c1-8-4-17(12(22)15-11(8)21)5-9(18)16(6-10(19)20)3-2-13-23-7-14/h4H,2-3,5-7,14H2,1H3,(H,19,20)(H,15,21,22).
What are the key properties of CID 70943586?
CID 70943586 has a molecular weight of 325.11 g/mol, XLogP of -2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70943586 is sourced from PubChem (CID 70943586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).