2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione

C22H26N2O5 — CID 667247

IUPAC2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIInChI=1S/C22H26N2O5/c1-27-12-6-11-24-20(14-7-4-3-5-8-14)23-21-18(22(24)26)19(25)16-10-9-15(28-2)13-17(16)29-21/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyNUCWQZCRLJKSLG-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.60
Rot. Bonds6

About 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione

2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 667247) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID667247
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIInChI=1S/C22H26N2O5/c1-27-12-6-11-24-20(14-7-4-3-5-8-14)23-21-18(22(24)26)19(25)16-10-9-15(28-2)13-17(16)29-21/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyNUCWQZCRLJKSLG-UHFFFAOYSA-N
XLogP3.60
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione (CID 667247) is 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione is COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O.
What is the InChIKey of 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is NUCWQZCRLJKSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-12-6-11-24-20(14-7-4-3-5-8-14)23-21-18(22(24)26)19(25)16-10-9-15(28-2)13-17(16)29-21/h9-10,13-14H,3-8,11-12H2,1-2H3.
What are the key properties of 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione?
2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 398.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-methoxy-3-(3-methoxypropyl)chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 667247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).