N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid

C21H26BClFN5O2 — CID 166590556

IUPACN-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)C1CCC(N2C(=O)N(c3c(C)cccc3F)Cc3cnc(Cl)nc32)CC1
InChIInChI=1S/C21H26BClFN5O2/c1-13-5-4-6-17(24)18(13)28-12-14-11-25-20(23)26-19(14)29(21(28)30)16-9-7-15(8-10-16)27(3)22(2)31/h4-6,11,15-16,31H,7-10,12H2,1-3H3
InChIKeyCKOIEYHTZADFQD-UHFFFAOYSA-N
MW445.74 g/mol
LogP3.88
Rot. Bonds4

About N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid

N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid (PubChem CID 166590556) has the molecular formula C21H26BClFN5O2 and a molecular weight of 445.74 g/mol. Its IUPAC name is N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid
PubChem CID166590556
Molecular FormulaC21H26BClFN5O2
Molecular Weight445.74 g/mol
Exact Mass445.19
IUPAC NameN-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)C1CCC(N2C(=O)N(c3c(C)cccc3F)Cc3cnc(Cl)nc32)CC1
InChIInChI=1S/C21H26BClFN5O2/c1-13-5-4-6-17(24)18(13)28-12-14-11-25-20(23)26-19(14)29(21(28)30)16-9-7-15(8-10-16)27(3)22(2)31/h4-6,11,15-16,31H,7-10,12H2,1-3H3
InChIKeyCKOIEYHTZADFQD-UHFFFAOYSA-N
XLogP3.88
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid?
The IUPAC name of N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid (CID 166590556) is N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid.
What is the SMILES notation for N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid?
The canonical SMILES for N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid is CB(O)N(C)C1CCC(N2C(=O)N(c3c(C)cccc3F)Cc3cnc(Cl)nc32)CC1.
What is the InChIKey of N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid?
The InChIKey is CKOIEYHTZADFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BClFN5O2/c1-13-5-4-6-17(24)18(13)28-12-14-11-25-20(23)26-19(14)29(21(28)30)16-9-7-15(8-10-16)27(3)22(2)31/h4-6,11,15-16,31H,7-10,12H2,1-3H3.
What are the key properties of N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid?
N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid has a molecular weight of 445.74 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid is sourced from PubChem (CID 166590556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).