3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C19H25BN4O3 — CID 86684361

IUPAC3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccnc(C3CC3)n2)c1=O
InChIInChI=1S/C19H25BN4O3/c1-18(2)19(3,4)27-20(26-18)13-10-14(17(25)24(5)11-13)22-15-8-9-21-16(23-15)12-6-7-12/h8-12H,6-7H2,1-5H3,(H,21,22,23)
InChIKeyMKPQOSGSXKDWLW-UHFFFAOYSA-N
MW368.25 g/mol
LogP2.10
Rot. Bonds4

About 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 86684361) has the molecular formula C19H25BN4O3 and a molecular weight of 368.25 g/mol. Its IUPAC name is 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID86684361
Molecular FormulaC19H25BN4O3
Molecular Weight368.25 g/mol
Exact Mass368.20
IUPAC Name3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccnc(C3CC3)n2)c1=O
InChIInChI=1S/C19H25BN4O3/c1-18(2)19(3,4)27-20(26-18)13-10-14(17(25)24(5)11-13)22-15-8-9-21-16(23-15)12-6-7-12/h8-12H,6-7H2,1-5H3,(H,21,22,23)
InChIKeyMKPQOSGSXKDWLW-UHFFFAOYSA-N
XLogP2.10
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 86684361) is 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccnc(C3CC3)n2)c1=O.
What is the InChIKey of 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is MKPQOSGSXKDWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN4O3/c1-18(2)19(3,4)27-20(26-18)13-10-14(17(25)24(5)11-13)22-15-8-9-21-16(23-15)12-6-7-12/h8-12H,6-7H2,1-5H3,(H,21,22,23).
What are the key properties of 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 368.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylpyrimidin-4-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 86684361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).