1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea

C24H27BN4O3 — CID 140723395

IUPAC1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea
SMILESCC1(C)OB(c2cnc(N)c(-c3ccc(NC(=O)Nc4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C24H27BN4O3/c1-23(2)24(3,4)32-25(31-23)17-14-20(21(26)27-15-17)16-10-12-19(13-11-16)29-22(30)28-18-8-6-5-7-9-18/h5-15H,1-4H3,(H2,26,27)(H2,28,29,30)
InChIKeyMPBUNHUNYNCBLY-UHFFFAOYSA-N
MW430.32 g/mol
LogP4.27
Rot. Bonds4

About 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea

1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea (PubChem CID 140723395) has the molecular formula C24H27BN4O3 and a molecular weight of 430.32 g/mol. Its IUPAC name is 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea
PubChem CID140723395
Molecular FormulaC24H27BN4O3
Molecular Weight430.32 g/mol
Exact Mass430.22
IUPAC Name1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea
SMILESCC1(C)OB(c2cnc(N)c(-c3ccc(NC(=O)Nc4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C24H27BN4O3/c1-23(2)24(3,4)32-25(31-23)17-14-20(21(26)27-15-17)16-10-12-19(13-11-16)29-22(30)28-18-8-6-5-7-9-18/h5-15H,1-4H3,(H2,26,27)(H2,28,29,30)
InChIKeyMPBUNHUNYNCBLY-UHFFFAOYSA-N
XLogP4.27
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.27
H-Bond Donors ≤ 53
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 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea (CID 140723395) is 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea is CC1(C)OB(c2cnc(N)c(-c3ccc(NC(=O)Nc4ccccc4)cc3)c2)OC1(C)C.
What is the InChIKey of 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea?
The InChIKey is MPBUNHUNYNCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN4O3/c1-23(2)24(3,4)32-25(31-23)17-14-20(21(26)27-15-17)16-10-12-19(13-11-16)29-22(30)28-18-8-6-5-7-9-18/h5-15H,1-4H3,(H2,26,27)(H2,28,29,30).
What are the key properties of 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea?
1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea has a molecular weight of 430.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-phenylurea is sourced from PubChem (CID 140723395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).