1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione

C23H29N5O4 — CID 70910255

IUPAC1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccccc1OCC1CC1
InChIInChI=1S/C23H29N5O4/c1-23(31,19-7-2-3-8-20(19)32-15-17-9-10-17)16-28-18(14-24-26-28)6-4-5-12-27-13-11-21(29)25-22(27)30/h2-3,7-8,11,13-14,17,31H,4-6,9-10,12,15-16H2,1H3,(H,25,29,30)/t23-/m1/s1
InChIKeyWXSBWTWBWBBTHP-HSZRJFAPSA-N
MW439.52 g/mol
LogP1.85
Rot. Bonds11

About 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione

1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione (PubChem CID 70910255) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
PubChem CID70910255
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccccc1OCC1CC1
InChIInChI=1S/C23H29N5O4/c1-23(31,19-7-2-3-8-20(19)32-15-17-9-10-17)16-28-18(14-24-26-28)6-4-5-12-27-13-11-21(29)25-22(27)30/h2-3,7-8,11,13-14,17,31H,4-6,9-10,12,15-16H2,1H3,(H,25,29,30)/t23-/m1/s1
InChIKeyWXSBWTWBWBBTHP-HSZRJFAPSA-N
XLogP1.85
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione (CID 70910255) is 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione is C[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccccc1OCC1CC1.
What is the InChIKey of 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
The InChIKey is WXSBWTWBWBBTHP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-23(31,19-7-2-3-8-20(19)32-15-17-9-10-17)16-28-18(14-24-26-28)6-4-5-12-27-13-11-21(29)25-22(27)30/h2-3,7-8,11,13-14,17,31H,4-6,9-10,12,15-16H2,1H3,(H,25,29,30)/t23-/m1/s1.
What are the key properties of 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione?
1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione has a molecular weight of 439.52 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70910255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).