2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide

C19H31BN4O5 — CID 71633784

IUPAC2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide
SMILESCC1(C)OB(c2cnc(NC3CCC(NC(=O)C(O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H31BN4O5/c1-18(2)19(3,4)29-20(28-18)12-9-21-17(22-10-12)24-14-7-5-13(6-8-14)23-16(27)15(26)11-25/h9-10,13-15,25-26H,5-8,11H2,1-4H3,(H,23,27)(H,21,22,24)
InChIKeyCKOPPGKQJYSOLQ-UHFFFAOYSA-N
MW406.29 g/mol
LogP-0.03
Rot. Bonds6

About 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide

2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide (PubChem CID 71633784) has the molecular formula C19H31BN4O5 and a molecular weight of 406.29 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide
PubChem CID71633784
Molecular FormulaC19H31BN4O5
Molecular Weight406.29 g/mol
Exact Mass406.24
IUPAC Name2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide
SMILESCC1(C)OB(c2cnc(NC3CCC(NC(=O)C(O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H31BN4O5/c1-18(2)19(3,4)29-20(28-18)12-9-21-17(22-10-12)24-14-7-5-13(6-8-14)23-16(27)15(26)11-25/h9-10,13-15,25-26H,5-8,11H2,1-4H3,(H,23,27)(H,21,22,24)
InChIKeyCKOPPGKQJYSOLQ-UHFFFAOYSA-N
XLogP-0.03
TPSA125.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide?
The IUPAC name of 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide (CID 71633784) is 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide.
What is the SMILES notation for 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide?
The canonical SMILES for 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide is CC1(C)OB(c2cnc(NC3CCC(NC(=O)C(O)CO)CC3)nc2)OC1(C)C.
What is the InChIKey of 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide?
The InChIKey is CKOPPGKQJYSOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN4O5/c1-18(2)19(3,4)29-20(28-18)12-9-21-17(22-10-12)24-14-7-5-13(6-8-14)23-16(27)15(26)11-25/h9-10,13-15,25-26H,5-8,11H2,1-4H3,(H,23,27)(H,21,22,24).
What are the key properties of 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide?
2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide has a molecular weight of 406.29 g/mol, XLogP of -0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 71633784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).