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

C22H24N3O3+ — CID 7641029

IUPAC(5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCOc1ccccc1[C@H]1c2ccc(O)cc2Oc2nc[n+](CC(C)C)c(N)c21
InChIInChI=1S/C22H23N3O3/c1-13(2)11-25-12-24-22-20(21(25)23)19(15-6-4-5-7-17(15)27-3)16-9-8-14(26)10-18(16)28-22/h4-10,12-13,19,23,26H,11H2,1-3H3/p+1/t19-/m0/s1
InChIKeyCFWJBMJEVIKGKU-IBGZPJMESA-O
MW378.45 g/mol
LogP3.61
Rot. Bonds4

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

(5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (PubChem CID 7641029) has the molecular formula C22H24N3O3+ and a molecular weight of 378.45 g/mol. Its IUPAC name is (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.

Molecular Properties

Compound Name(5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
PubChem CID7641029
Molecular FormulaC22H24N3O3+
Molecular Weight378.45 g/mol
Exact Mass378.18
IUPAC Name(5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCOc1ccccc1[C@H]1c2ccc(O)cc2Oc2nc[n+](CC(C)C)c(N)c21
InChIInChI=1S/C22H23N3O3/c1-13(2)11-25-12-24-22-20(21(25)23)19(15-6-4-5-7-17(15)27-3)16-9-8-14(26)10-18(16)28-22/h4-10,12-13,19,23,26H,11H2,1-3H3/p+1/t19-/m0/s1
InChIKeyCFWJBMJEVIKGKU-IBGZPJMESA-O
XLogP3.61
TPSA81.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-4-amino-5-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
CID 7528502
(9R)-9-(2-methoxyphenyl)-13-methyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7641480
(5S)-4-amino-3-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
CID 7644052
2,4-diamino-8-hydroxy-5-(2-methoxyphenyl)-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 91972768
13-benzyl-9-(2-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4976334
9-(2-methoxyphenyl)-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4896794
(5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
CID 7641230
(5S)-4-amino-5-(furan-2-yl)-3-(2-morpholin-4-ylethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
CID 7642031
13-[(3,4-dimethoxyphenyl)methyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3766657
methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate
CID 988843
(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 136773583
9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3915712

Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The IUPAC name of (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (CID 7641029) is (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.
What is the SMILES notation for (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The canonical SMILES for (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is COc1ccccc1[C@H]1c2ccc(O)cc2Oc2nc[n+](CC(C)C)c(N)c21.
What is the InChIKey of (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The InChIKey is CFWJBMJEVIKGKU-IBGZPJMESA-O. The full InChI is InChI=1S/C22H23N3O3/c1-13(2)11-25-12-24-22-20(21(25)23)19(15-6-4-5-7-17(15)27-3)16-9-8-14(26)10-18(16)28-22/h4-10,12-13,19,23,26H,11H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
(5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol has a molecular weight of 378.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-5-(2-methoxyphenyl)-3-(2-methylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is sourced from PubChem (CID 7641029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).