2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide

C26H34FN5O6 — CID 147940140

IUPAC2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide
SMILESCC[C@@](O)(Cn1[nH]c(C(=O)N(C)C)c1CCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C26H34FN5O6/c1-4-26(36,18-7-8-19(27)21(13-18)38-14-17-5-6-17)15-32-20(23(29-32)24(34)30(2)3)10-12-37-16-31-11-9-22(33)28-25(31)35/h7-9,11,13,17,29,36H,4-6,10,12,14-16H2,1-3H3,(H,28,33,35)/t26-/m1/s1
InChIKeyILOREXWJCGZVMZ-AREMUKBSSA-N
MW531.59 g/mol
LogP1.81
Rot. Bonds13

About 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide

2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide (PubChem CID 147940140) has the molecular formula C26H34FN5O6 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide
PubChem CID147940140
Molecular FormulaC26H34FN5O6
Molecular Weight531.59 g/mol
Exact Mass531.25
IUPAC Name2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide
SMILESCC[C@@](O)(Cn1[nH]c(C(=O)N(C)C)c1CCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C26H34FN5O6/c1-4-26(36,18-7-8-19(27)21(13-18)38-14-17-5-6-17)15-32-20(23(29-32)24(34)30(2)3)10-12-37-16-31-11-9-22(33)28-25(31)35/h7-9,11,13,17,29,36H,4-6,10,12,14-16H2,1-3H3,(H,28,33,35)/t26-/m1/s1
InChIKeyILOREXWJCGZVMZ-AREMUKBSSA-N
XLogP1.81
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide?
The IUPAC name of 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide (CID 147940140) is 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide?
The canonical SMILES for 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide is CC[C@@](O)(Cn1[nH]c(C(=O)N(C)C)c1CCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide?
The InChIKey is ILOREXWJCGZVMZ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H34FN5O6/c1-4-26(36,18-7-8-19(27)21(13-18)38-14-17-5-6-17)15-32-20(23(29-32)24(34)30(2)3)10-12-37-16-31-11-9-22(33)28-25(31)35/h7-9,11,13,17,29,36H,4-6,10,12,14-16H2,1-3H3,(H,28,33,35)/t26-/m1/s1.
What are the key properties of 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide?
2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 1.81, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide is sourced from PubChem (CID 147940140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).