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

C17H28N6O3 — CID 87365548

IUPAC2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N2CCCNCC2)nc1)NO
InChIInChI=1S/C17H28N6O3/c24-15(22-26)6-3-1-2-4-8-19-16(25)14-12-20-17(21-13-14)23-10-5-7-18-9-11-23/h12-13,18,26H,1-11H2,(H,19,25)(H,22,24)
InChIKeyAZNFDWNOBQRFOK-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.46
Rot. Bonds9

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

2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (PubChem CID 87365548) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
PubChem CID87365548
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N2CCCNCC2)nc1)NO
InChIInChI=1S/C17H28N6O3/c24-15(22-26)6-3-1-2-4-8-19-16(25)14-12-20-17(21-13-14)23-10-5-7-18-9-11-23/h12-13,18,26H,1-11H2,(H,19,25)(H,22,24)
InChIKeyAZNFDWNOBQRFOK-UHFFFAOYSA-N
XLogP0.46
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(cyclohexylamino)-N-hydroxypyrimidine-5-carboxamide
CID 57382287
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide [188]
CID 87356065
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-2-(piperidin-1-yl)pyrimidine-5-carboxamide [187]
CID 87356117
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-2-(4-(2-methoxyethyl)piperazin-1-yl)pyrimidine-5-carboxamide [175]
CID 87356148
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-2-(4-(2-hydroxyethyl)piperazin-1-yl)pyrimidine-5-carboxamide [170]
CID 87356155
US8609678, 2-((2S,6R)-2,6-dimethylmorpholino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [167]
CID 87356218
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-2-(piperazin-1-yl)pyrimidine-5-carboxamide [168]
CID 87356244
US8609678, N-(7-(hydroxyamino)-7-oxoheptyl)-2-morpholinopyrimidine-5-carboxamide [166]
CID 87356364
US8609678, 2-(4-carbamoylpiperidin-1-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [179]
CID 87356436
US8609678, (R)-2-(3-(dimethylamino)pyrrolidin-1-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [182]
CID 88055360
US8609678, (R)-N-(7-(hydroxyamino)-7-oxoheptyl)-2-(3-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide [178]
CID 88055371
(7S)-7-amino-N-[2-(dimethylamino)ethyl]-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
CID 76281174

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (CID 87365548) is 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is O=C(CCCCCCNC(=O)c1cnc(N2CCCNCC2)nc1)NO.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The InChIKey is AZNFDWNOBQRFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c24-15(22-26)6-3-1-2-4-8-19-16(25)14-12-20-17(21-13-14)23-10-5-7-18-9-11-23/h12-13,18,26H,1-11H2,(H,19,25)(H,22,24).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 87365548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).