CID 174001182

C16H14B5N3O2 — CID 174001182

IUPAC—
SMILES[B]c1c([B])c([B])c([C@H](C)Nc2cc(=O)n(C3CCC3)c(=O)[nH]2)c([B])c1[B]
InChIInChI=1S/C16H14B5N3O2/c1-6(10-11(17)13(19)15(21)14(20)12(10)18)22-8-5-9(25)24(16(26)23-8)7-3-2-4-7/h5-7,22H,2-4H2,1H3,(H,23,26)/t6-/m0/s1
InChIKeyFEWVYSHHLHJHFB-LURJTMIESA-N
MW334.37 g/mol
LogP-3.60
Rot. Bonds4

About CID 174001182

CID 174001182 (PubChem CID 174001182) has the molecular formula C16H14B5N3O2 and a molecular weight of 334.37 g/mol.

Molecular Properties

Compound NameCID 174001182
PubChem CID174001182
Molecular FormulaC16H14B5N3O2
Molecular Weight334.37 g/mol
Exact Mass335.16
IUPAC Name—
SMILES[B]c1c([B])c([B])c([C@H](C)Nc2cc(=O)n(C3CCC3)c(=O)[nH]2)c([B])c1[B]
InChIInChI=1S/C16H14B5N3O2/c1-6(10-11(17)13(19)15(21)14(20)12(10)18)22-8-5-9(25)24(16(26)23-8)7-3-2-4-7/h5-7,22H,2-4H2,1H3,(H,23,26)/t6-/m0/s1
InChIKeyFEWVYSHHLHJHFB-LURJTMIESA-N
XLogP-3.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-3.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione
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3-cyclobutyl-6-methyl-1H-pyrimidine-2,4-dione
CID 69179314
6-[[(1S)-1-(2,3-dihydro-1-benzofuran-4-yl)ethyl]amino]-3-(oxan-4-yl)-1H-pyrimidine-2,4-dione
CID 163377852
tert-butyl 4-[6-(1-naphthalen-2-ylethylamino)-2,4-dioxo-1H-pyrimidin-3-yl]piperidine-1-carboxylate
CID 178165252
6-chloro-3-cyclopropyl-1H-pyrimidine-2,4-dione
CID 71480123
6-[[(1R)-2-methoxy-1-phenylethyl]amino]-3-(oxan-4-yl)-1H-pyrimidine-2,4-dione
CID 178165251
3-cyclopentyl-6-propyl-1H-pyrimidine-2,4-dione
CID 154109395
6-[[(1S)-1-cyclohexylethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 86345957
(2S)-N-cyclohexyl-3-methyl-2-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanamide
CID 146142658
6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione;(1S)-1-(2,6-difluorophenyl)ethanamine;6-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione;chloride
CID 163920184
(2R)-2-[(1-cyclopentyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 119368330
6-(cyclohexylamino)-3-methyl-1H-pyrimidine-2,4-dione
CID 777243

Frequently Asked Questions

What is the IUPAC name of CID 174001182?
The IUPAC name of CID 174001182 (CID 174001182) is not available.
What is the SMILES notation for CID 174001182?
The canonical SMILES for CID 174001182 is [B]c1c([B])c([B])c([C@H](C)Nc2cc(=O)n(C3CCC3)c(=O)[nH]2)c([B])c1[B].
What is the InChIKey of CID 174001182?
The InChIKey is FEWVYSHHLHJHFB-LURJTMIESA-N. The full InChI is InChI=1S/C16H14B5N3O2/c1-6(10-11(17)13(19)15(21)14(20)12(10)18)22-8-5-9(25)24(16(26)23-8)7-3-2-4-7/h5-7,22H,2-4H2,1H3,(H,23,26)/t6-/m0/s1.
What are the key properties of CID 174001182?
CID 174001182 has a molecular weight of 334.37 g/mol, XLogP of -3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174001182 is sourced from PubChem (CID 174001182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).