(5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

C23H27N4O3+ — CID 7644052

IUPAC(5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCOc1ccc([C@H]2c3ccc(O)cc3Oc3nc[n+](CCCN(C)C)c(N)c32)cc1
InChIInChI=1S/C23H26N4O3/c1-26(2)11-4-12-27-14-25-23-21(22(27)24)20(15-5-8-17(29-3)9-6-15)18-10-7-16(28)13-19(18)30-23/h5-10,13-14,20,24,28H,4,11-12H2,1-3H3/p+1/t20-/m0/s1
InChIKeyHYIFZCLUNNDGSY-FQEVSTJZSA-O
MW407.49 g/mol
LogP2.90
Rot. Bonds6

About (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

(5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (PubChem CID 7644052) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.

Molecular Properties

Compound Name(5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
PubChem CID7644052
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name(5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCOc1ccc([C@H]2c3ccc(O)cc3Oc3nc[n+](CCCN(C)C)c(N)c32)cc1
InChIInChI=1S/C23H26N4O3/c1-26(2)11-4-12-27-14-25-23-21(22(27)24)20(15-5-8-17(29-3)9-6-15)18-10-7-16(28)13-19(18)30-23/h5-10,13-14,20,24,28H,4,11-12H2,1-3H3/p+1/t20-/m0/s1
InChIKeyHYIFZCLUNNDGSY-FQEVSTJZSA-O
XLogP2.90
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.90
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 (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The IUPAC name of (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (CID 7644052) is (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.
What is the SMILES notation for (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The canonical SMILES for (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is COc1ccc([C@H]2c3ccc(O)cc3Oc3nc[n+](CCCN(C)C)c(N)c32)cc1.
What is the InChIKey of (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The InChIKey is HYIFZCLUNNDGSY-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-26(2)11-4-12-27-14-25-23-21(22(27)24)20(15-5-8-17(29-3)9-6-15)18-10-7-16(28)13-19(18)30-23/h5-10,13-14,20,24,28H,4,11-12H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
(5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol has a molecular weight of 407.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is sourced from PubChem (CID 7644052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).