N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide

C18H30N6O4 — CID 87356155

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N2CCN(CCO)CC2)nc1)NO
InChIInChI=1S/C18H30N6O4/c25-12-11-23-7-9-24(10-8-23)18-20-13-15(14-21-18)17(27)19-6-4-2-1-3-5-16(26)22-28/h13-14,25,28H,1-12H2,(H,19,27)(H,22,26)
InChIKeyYFMXBUNJEQXLCY-UHFFFAOYSA-N
MW394.48 g/mol
LogP-0.22
Rot. Bonds11

About N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide

N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 87356155) has the molecular formula C18H30N6O4 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID87356155
Molecular FormulaC18H30N6O4
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N2CCN(CCO)CC2)nc1)NO
InChIInChI=1S/C18H30N6O4/c25-12-11-23-7-9-24(10-8-23)18-20-13-15(14-21-18)17(27)19-6-4-2-1-3-5-16(26)22-28/h13-14,25,28H,1-12H2,(H,19,27)(H,22,26)
InChIKeyYFMXBUNJEQXLCY-UHFFFAOYSA-N
XLogP-0.22
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 87356155) is N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide is O=C(CCCCCCNC(=O)c1cnc(N2CCN(CCO)CC2)nc1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is YFMXBUNJEQXLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4/c25-12-11-23-7-9-24(10-8-23)18-20-13-15(14-21-18)17(27)19-6-4-2-1-3-5-16(26)22-28/h13-14,25,28H,1-12H2,(H,19,27)(H,22,26).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 394.48 g/mol, XLogP of -0.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 87356155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).