N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C21H27N5O3 — CID 11957768

IUPACN-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCC(CNC(/C=C/c3ccccc3)CO)CC2)nc1
InChIInChI=1S/C21H27N5O3/c27-15-19(7-6-16-4-2-1-3-5-16)22-12-17-8-10-26(11-9-17)21-23-13-18(14-24-21)20(28)25-29/h1-7,13-14,17,19,22,27,29H,8-12,15H2,(H,25,28)/b7-6+
InChIKeyWEUZJBFBMQCGSG-VOTSOKGWSA-N
MW397.48 g/mol
LogP1.48
Rot. Bonds8

About N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 11957768) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID11957768
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCC(CNC(/C=C/c3ccccc3)CO)CC2)nc1
InChIInChI=1S/C21H27N5O3/c27-15-19(7-6-16-4-2-1-3-5-16)22-12-17-8-10-26(11-9-17)21-23-13-18(14-24-21)20(28)25-29/h1-7,13-14,17,19,22,27,29H,8-12,15H2,(H,25,28)/b7-6+
InChIKeyWEUZJBFBMQCGSG-VOTSOKGWSA-N
XLogP1.48
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 11957768) is N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCC(CNC(/C=C/c3ccccc3)CO)CC2)nc1.
What is the InChIKey of N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is WEUZJBFBMQCGSG-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-15-19(7-6-16-4-2-1-3-5-16)22-12-17-8-10-26(11-9-17)21-23-13-18(14-24-21)20(28)25-29/h1-7,13-14,17,19,22,27,29H,8-12,15H2,(H,25,28)/b7-6+.
What are the key properties of N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[[[(E)-1-hydroxy-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 11957768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).