N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide

C21H23ClN4O4 — CID 166328201

IUPACN-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCC1CC2(CCOCC2)CN1C(=O)c1ccc(Cl)c(O)c1)c1cncnc1
InChIInChI=1S/C21H23ClN4O4/c22-17-2-1-14(7-18(17)27)20(29)26-12-21(3-5-30-6-4-21)8-16(26)11-25-19(28)15-9-23-13-24-10-15/h1-2,7,9-10,13,16,27H,3-6,8,11-12H2,(H,25,28)
InChIKeyZWJSRSFRIOBAHI-UHFFFAOYSA-N
MW430.89 g/mol
LogP2.28
Rot. Bonds4

About N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide

N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 166328201) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide
PubChem CID166328201
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCC1CC2(CCOCC2)CN1C(=O)c1ccc(Cl)c(O)c1)c1cncnc1
InChIInChI=1S/C21H23ClN4O4/c22-17-2-1-14(7-18(17)27)20(29)26-12-21(3-5-30-6-4-21)8-16(26)11-25-19(28)15-9-23-13-24-10-15/h1-2,7,9-10,13,16,27H,3-6,8,11-12H2,(H,25,28)
InChIKeyZWJSRSFRIOBAHI-UHFFFAOYSA-N
XLogP2.28
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide (CID 166328201) is N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide is O=C(NCC1CC2(CCOCC2)CN1C(=O)c1ccc(Cl)c(O)c1)c1cncnc1.
What is the InChIKey of N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is ZWJSRSFRIOBAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c22-17-2-1-14(7-18(17)27)20(29)26-12-21(3-5-30-6-4-21)8-16(26)11-25-19(28)15-9-23-13-24-10-15/h1-2,7,9-10,13,16,27H,3-6,8,11-12H2,(H,25,28).
What are the key properties of N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide?
N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-hydroxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166328201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).