1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde

C19H31N3O8 — CID 101183334

IUPAC1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde
SMILESCn1c(N2CCOCCOCCOCCOCCOCC2)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C19H31N3O8/c1-20-17(16(15-23)18(24)21(2)19(20)25)22-3-5-26-7-9-28-11-13-30-14-12-29-10-8-27-6-4-22/h15H,3-14H2,1-2H3
InChIKeyRLNLEGCGGVRXMR-UHFFFAOYSA-N
MW429.47 g/mol
LogP-1.20
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde

1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde (PubChem CID 101183334) has the molecular formula C19H31N3O8 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde
PubChem CID101183334
Molecular FormulaC19H31N3O8
Molecular Weight429.47 g/mol
Exact Mass429.21
IUPAC Name1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde
SMILESCn1c(N2CCOCCOCCOCCOCCOCC2)c(C=O)c(=O)n(C)c1=O
InChIInChI=1S/C19H31N3O8/c1-20-17(16(15-23)18(24)21(2)19(20)25)22-3-5-26-7-9-28-11-13-30-14-12-29-10-8-27-6-4-22/h15H,3-14H2,1-2H3
InChIKeyRLNLEGCGGVRXMR-UHFFFAOYSA-N
XLogP-1.20
TPSA110.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde (CID 101183334) is 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde is Cn1c(N2CCOCCOCCOCCOCCOCC2)c(C=O)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde?
The InChIKey is RLNLEGCGGVRXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O8/c1-20-17(16(15-23)18(24)21(2)19(20)25)22-3-5-26-7-9-28-11-13-30-14-12-29-10-8-27-6-4-22/h15H,3-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde?
1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde has a molecular weight of 429.47 g/mol, XLogP of -1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 101183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).