4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one

C16H21BN4O3 — CID 67465225

IUPAC4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)c[nH]c(=O)c1Nc1ccncn1
InChIInChI=1S/C16H21BN4O3/c1-10-11(17-23-15(2,3)16(4,5)24-17)8-19-14(22)13(10)21-12-6-7-18-9-20-12/h6-9H,1-5H3,(H,19,22)(H,18,20,21)
InChIKeyMSQIEDMWCJCTMG-UHFFFAOYSA-N
MW328.18 g/mol
LogP1.52
Rot. Bonds3

About 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one

4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (PubChem CID 67465225) has the molecular formula C16H21BN4O3 and a molecular weight of 328.18 g/mol. Its IUPAC name is 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
PubChem CID67465225
Molecular FormulaC16H21BN4O3
Molecular Weight328.18 g/mol
Exact Mass328.17
IUPAC Name4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)c[nH]c(=O)c1Nc1ccncn1
InChIInChI=1S/C16H21BN4O3/c1-10-11(17-23-15(2,3)16(4,5)24-17)8-19-14(22)13(10)21-12-6-7-18-9-20-12/h6-9H,1-5H3,(H,19,22)(H,18,20,21)
InChIKeyMSQIEDMWCJCTMG-UHFFFAOYSA-N
XLogP1.52
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one (CID 67465225) is 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is Cc1c(B2OC(C)(C)C(C)(C)O2)c[nH]c(=O)c1Nc1ccncn1.
What is the InChIKey of 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
The InChIKey is MSQIEDMWCJCTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4O3/c1-10-11(17-23-15(2,3)16(4,5)24-17)8-19-14(22)13(10)21-12-6-7-18-9-20-12/h6-9H,1-5H3,(H,19,22)(H,18,20,21).
What are the key properties of 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one?
4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one has a molecular weight of 328.18 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 67465225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).