2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

C20H24ClN5O4 — CID 175727240

IUPAC2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2COc3cc(Cl)ccc32)nc1CCCCCCC(=O)NO
InChIInChI=1S/C20H24ClN5O4/c21-12-7-8-13-16(11-30-17(13)9-12)25-20-23-10-14(19(22)28)15(24-20)5-3-1-2-4-6-18(27)26-29/h7-10,16,29H,1-6,11H2,(H2,22,28)(H,26,27)(H,23,24,25)
InChIKeyLJOPLZYHFKSVEK-UHFFFAOYSA-N
MW433.90 g/mol
LogP2.77
Rot. Bonds10

About 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (PubChem CID 175727240) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
PubChem CID175727240
Molecular FormulaC20H24ClN5O4
Molecular Weight433.90 g/mol
Exact Mass433.15
IUPAC Name2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2COc3cc(Cl)ccc32)nc1CCCCCCC(=O)NO
InChIInChI=1S/C20H24ClN5O4/c21-12-7-8-13-16(11-30-17(13)9-12)25-20-23-10-14(19(22)28)15(24-20)5-3-1-2-4-6-18(27)26-29/h7-10,16,29H,1-6,11H2,(H2,22,28)(H,26,27)(H,23,24,25)
InChIKeyLJOPLZYHFKSVEK-UHFFFAOYSA-N
XLogP2.77
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 52.77
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 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (CID 175727240) is 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2COc3cc(Cl)ccc32)nc1CCCCCCC(=O)NO.
What is the InChIKey of 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The InChIKey is LJOPLZYHFKSVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O4/c21-12-7-8-13-16(11-30-17(13)9-12)25-20-23-10-14(19(22)28)15(24-20)5-3-1-2-4-6-18(27)26-29/h7-10,16,29H,1-6,11H2,(H2,22,28)(H,26,27)(H,23,24,25).
What are the key properties of 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2,3-dihydro-1-benzofuran-3-yl)amino]-4-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 175727240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).