N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid

C16H23BN6O2 — CID 140900566

IUPACN-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
SMILESCB(O)N(C)CCNc1cc(C)nc(NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C16H23BN6O2/c1-12-11-14(18-9-10-23(3)17(2)25)21-15(19-12)22-16(24)20-13-7-5-4-6-8-13/h4-8,11,25H,9-10H2,1-3H3,(H3,18,19,20,21,22,24)
InChIKeyWGNQRRIDBTVFPT-UHFFFAOYSA-N
MW342.21 g/mol
LogP1.88
Rot. Bonds7

About N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid

N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid (PubChem CID 140900566) has the molecular formula C16H23BN6O2 and a molecular weight of 342.21 g/mol. Its IUPAC name is N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid.

Molecular Properties

Compound NameN-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
PubChem CID140900566
Molecular FormulaC16H23BN6O2
Molecular Weight342.21 g/mol
Exact Mass342.20
IUPAC NameN-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid
SMILESCB(O)N(C)CCNc1cc(C)nc(NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C16H23BN6O2/c1-12-11-14(18-9-10-23(3)17(2)25)21-15(19-12)22-16(24)20-13-7-5-4-6-8-13/h4-8,11,25H,9-10H2,1-3H3,(H3,18,19,20,21,22,24)
InChIKeyWGNQRRIDBTVFPT-UHFFFAOYSA-N
XLogP1.88
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 122520279
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
2-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]ethyl-methylcarbamic acid
CID 122507251
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
N-[4-[[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112912891
tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
CID 122507335
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756

Frequently Asked Questions

What is the IUPAC name of N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid?
The IUPAC name of N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid (CID 140900566) is N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid.
What is the SMILES notation for N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid?
The canonical SMILES for N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid is CB(O)N(C)CCNc1cc(C)nc(NC(=O)Nc2ccccc2)n1.
What is the InChIKey of N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid?
The InChIKey is WGNQRRIDBTVFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN6O2/c1-12-11-14(18-9-10-23(3)17(2)25)21-15(19-12)22-16(24)20-13-7-5-4-6-8-13/h4-8,11,25H,9-10H2,1-3H3,(H3,18,19,20,21,22,24).
What are the key properties of N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid?
N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid has a molecular weight of 342.21 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dimethyl-N-[2-[[6-methyl-2-(phenylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]boronamidic acid is sourced from PubChem (CID 140900566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).