N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide

C19H22BCl2N4O3+ — CID 174099526

IUPACN-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cncc(Cl)c2)OC1(C)C[n+]1cnc(NC(=O)C2CC2)cc1Cl
InChIInChI=1S/C19H21BCl2N4O3/c1-18(2)19(3,29-20(28-18)13-6-14(21)9-23-8-13)10-26-11-24-16(7-15(26)22)25-17(27)12-4-5-12/h6-9,11-12H,4-5,10H2,1-3H3/p+1
InChIKeyKSZXKRYLBNYNSV-UHFFFAOYSA-O
MW436.13 g/mol
LogP2.40
Rot. Bonds5

About N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide

N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide (PubChem CID 174099526) has the molecular formula C19H22BCl2N4O3+ and a molecular weight of 436.13 g/mol. Its IUPAC name is N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide
PubChem CID174099526
Molecular FormulaC19H22BCl2N4O3+
Molecular Weight436.13 g/mol
Exact Mass435.12
IUPAC NameN-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cncc(Cl)c2)OC1(C)C[n+]1cnc(NC(=O)C2CC2)cc1Cl
InChIInChI=1S/C19H21BCl2N4O3/c1-18(2)19(3,29-20(28-18)13-6-14(21)9-23-8-13)10-26-11-24-16(7-15(26)22)25-17(27)12-4-5-12/h6-9,11-12H,4-5,10H2,1-3H3/p+1
InChIKeyKSZXKRYLBNYNSV-UHFFFAOYSA-O
XLogP2.40
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.13
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide (CID 174099526) is N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide is CC1(C)OB(c2cncc(Cl)c2)OC1(C)C[n+]1cnc(NC(=O)C2CC2)cc1Cl.
What is the InChIKey of N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide?
The InChIKey is KSZXKRYLBNYNSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BCl2N4O3/c1-18(2)19(3,29-20(28-18)13-6-14(21)9-23-8-13)10-26-11-24-16(7-15(26)22)25-17(27)12-4-5-12/h6-9,11-12H,4-5,10H2,1-3H3/p+1.
What are the key properties of N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide?
N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide has a molecular weight of 436.13 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-1-[[2-(5-chloro-3-pyridinyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]pyrimidin-1-ium-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174099526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).