(5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

C23H26N3O4+ — CID 7528502

IUPAC(5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCOc1ccc([C@@H]2c3ccc(O)cc3Oc3nc[n+](CC(C)C)c(N)c32)cc1OC
InChIInChI=1S/C23H25N3O4/c1-13(2)11-26-12-25-23-21(22(26)24)20(16-7-6-15(27)10-18(16)30-23)14-5-8-17(28-3)19(9-14)29-4/h5-10,12-13,20,24,27H,11H2,1-4H3/p+1/t20-/m1/s1
InChIKeyDILCSCGCUNLLKC-HXUWFJFHSA-O
MW408.48 g/mol
LogP3.62
Rot. Bonds5

About (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

(5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (PubChem CID 7528502) has the molecular formula C23H26N3O4+ and a molecular weight of 408.48 g/mol. Its IUPAC name is (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.

Molecular Properties

Compound Name(5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
PubChem CID7528502
Molecular FormulaC23H26N3O4+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Name(5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCOc1ccc([C@@H]2c3ccc(O)cc3Oc3nc[n+](CC(C)C)c(N)c32)cc1OC
InChIInChI=1S/C23H25N3O4/c1-13(2)11-26-12-25-23-21(22(26)24)20(16-7-6-15(27)10-18(16)30-23)14-5-8-17(28-3)19(9-14)29-4/h5-10,12-13,20,24,27H,11H2,1-4H3/p+1/t20-/m1/s1
InChIKeyDILCSCGCUNLLKC-HXUWFJFHSA-O
XLogP3.62
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The IUPAC name of (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (CID 7528502) is (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.
What is the SMILES notation for (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The canonical SMILES for (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is COc1ccc([C@@H]2c3ccc(O)cc3Oc3nc[n+](CC(C)C)c(N)c32)cc1OC.
What is the InChIKey of (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The InChIKey is DILCSCGCUNLLKC-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H25N3O4/c1-13(2)11-26-12-25-23-21(22(26)24)20(16-7-6-15(27)10-18(16)30-23)14-5-8-17(28-3)19(9-14)29-4/h5-10,12-13,20,24,27H,11H2,1-4H3/p+1/t20-/m1/s1.
What are the key properties of (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
(5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol has a molecular weight of 408.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is sourced from PubChem (CID 7528502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).