N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

C22H31N5O6 — CID 87264534

IUPACN-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1nccc(-c2ccc(OC)c(OC)c2OC)n1
InChIInChI=1S/C22H31N5O6/c1-5-6-7-8-15(13-27(30)14-28)21(29)25-26-22-23-12-11-17(24-22)16-9-10-18(31-2)20(33-4)19(16)32-3/h9-12,14-15,30H,5-8,13H2,1-4H3,(H,25,29)(H,23,24,26)
InChIKeyPYGDVHDFBLCASS-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.66
Rot. Bonds14

About N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 87264534) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID87264534
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC NameN-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1nccc(-c2ccc(OC)c(OC)c2OC)n1
InChIInChI=1S/C22H31N5O6/c1-5-6-7-8-15(13-27(30)14-28)21(29)25-26-22-23-12-11-17(24-22)16-9-10-18(31-2)20(33-4)19(16)32-3/h9-12,14-15,30H,5-8,13H2,1-4H3,(H,25,29)(H,23,24,26)
InChIKeyPYGDVHDFBLCASS-UHFFFAOYSA-N
XLogP2.66
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 87264534) is N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCCC(CN(O)C=O)C(=O)NNc1nccc(-c2ccc(OC)c(OC)c2OC)n1.
What is the InChIKey of N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is PYGDVHDFBLCASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-5-6-7-8-15(13-27(30)14-28)21(29)25-26-22-23-12-11-17(24-22)16-9-10-18(31-2)20(33-4)19(16)32-3/h9-12,14-15,30H,5-8,13H2,1-4H3,(H,25,29)(H,23,24,26).
What are the key properties of N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 461.52 g/mol, XLogP of 2.66, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[2-[[[4-(2,3,4-trimethoxyphenyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 87264534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).