N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide

C20H27N5O4 — CID 87356356

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N(CCO)c2ccccc2)nc1)NO
InChIInChI=1S/C20H27N5O4/c26-13-12-25(17-8-4-3-5-9-17)20-22-14-16(15-23-20)19(28)21-11-7-2-1-6-10-18(27)24-29/h3-5,8-9,14-15,26,29H,1-2,6-7,10-13H2,(H,21,28)(H,24,27)
InChIKeyCURWPFBNTHXHSD-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.79
Rot. Bonds12

About N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide

N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 87356356) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide
PubChem CID87356356
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(N(CCO)c2ccccc2)nc1)NO
InChIInChI=1S/C20H27N5O4/c26-13-12-25(17-8-4-3-5-9-17)20-22-14-16(15-23-20)19(28)21-11-7-2-1-6-10-18(27)24-29/h3-5,8-9,14-15,26,29H,1-2,6-7,10-13H2,(H,21,28)(H,24,27)
InChIKeyCURWPFBNTHXHSD-UHFFFAOYSA-N
XLogP1.79
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide (CID 87356356) is N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide is O=C(CCCCCCNC(=O)c1cnc(N(CCO)c2ccccc2)nc1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is CURWPFBNTHXHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c26-13-12-25(17-8-4-3-5-9-17)20-22-14-16(15-23-20)19(28)21-11-7-2-1-6-10-18(27)24-29/h3-5,8-9,14-15,26,29H,1-2,6-7,10-13H2,(H,21,28)(H,24,27).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 1.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[N-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 87356356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).