4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide

C20H23ClN4O5 — CID 134457741

IUPAC4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide
SMILESC=CC1COCC1Nc1ncc(OCc2cc(C(=O)NOC)cc(OC)c2Cl)cn1
InChIInChI=1S/C20H23ClN4O5/c1-4-12-9-29-11-16(12)24-20-22-7-15(8-23-20)30-10-14-5-13(19(26)25-28-3)6-17(27-2)18(14)21/h4-8,12,16H,1,9-11H2,2-3H3,(H,25,26)(H,22,23,24)
InChIKeySSOMMWDTNIWJHX-UHFFFAOYSA-N
MW434.88 g/mol
LogP2.62
Rot. Bonds9

About 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide

4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide (PubChem CID 134457741) has the molecular formula C20H23ClN4O5 and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide.

Molecular Properties

Compound Name4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide
PubChem CID134457741
Molecular FormulaC20H23ClN4O5
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC Name4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide
SMILESC=CC1COCC1Nc1ncc(OCc2cc(C(=O)NOC)cc(OC)c2Cl)cn1
InChIInChI=1S/C20H23ClN4O5/c1-4-12-9-29-11-16(12)24-20-22-7-15(8-23-20)30-10-14-5-13(19(26)25-28-3)6-17(27-2)18(14)21/h4-8,12,16H,1,9-11H2,2-3H3,(H,25,26)(H,22,23,24)
InChIKeySSOMMWDTNIWJHX-UHFFFAOYSA-N
XLogP2.62
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide?
The IUPAC name of 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide (CID 134457741) is 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide.
What is the SMILES notation for 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide?
The canonical SMILES for 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide is C=CC1COCC1Nc1ncc(OCc2cc(C(=O)NOC)cc(OC)c2Cl)cn1.
What is the InChIKey of 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide?
The InChIKey is SSOMMWDTNIWJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5/c1-4-12-9-29-11-16(12)24-20-22-7-15(8-23-20)30-10-14-5-13(19(26)25-28-3)6-17(27-2)18(14)21/h4-8,12,16H,1,9-11H2,2-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide?
4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide has a molecular weight of 434.88 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide is sourced from PubChem (CID 134457741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).