(5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one

C21H24N3O3+ — CID 7177275

IUPAC(5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1nc[n+](CCO)c(N)c1[C@@H]2c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-21(2)10-14(26)17-15(11-21)27-20-18(16(17)13-6-4-3-5-7-13)19(22)24(8-9-25)12-23-20/h3-7,12,16,22,25H,8-11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyUGOJFJSYMZOUSB-MRXNPFEDSA-O
MW366.44 g/mol
LogP2.11
Rot. Bonds3

About (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one

(5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one (PubChem CID 7177275) has the molecular formula C21H24N3O3+ and a molecular weight of 366.44 g/mol. Its IUPAC name is (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name(5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one
PubChem CID7177275
Molecular FormulaC21H24N3O3+
Molecular Weight366.44 g/mol
Exact Mass366.18
IUPAC Name(5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1nc[n+](CCO)c(N)c1[C@@H]2c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-21(2)10-14(26)17-15(11-21)27-20-18(16(17)13-6-4-3-5-7-13)19(22)24(8-9-25)12-23-20/h3-7,12,16,22,25H,8-11H2,1-2H3/p+1/t16-/m1/s1
InChIKeyUGOJFJSYMZOUSB-MRXNPFEDSA-O
XLogP2.11
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.11
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-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one
CID 7523478
2,8,8-trimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d][1,3]oxazine-4,6-dione
CID 57149722
(5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
CID 98174229
(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40971422
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
13-(2-methoxyphenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 3928237
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2024583
5,5-dimethyl-9-phenyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 6083737
13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 6373788
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
(9S)-5,5-dimethyl-13-phenyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41029383
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991

Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?
The IUPAC name of (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one (CID 7177275) is (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one.
What is the SMILES notation for (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?
The canonical SMILES for (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one is CC1(C)CC(=O)C2=C(C1)Oc1nc[n+](CCO)c(N)c1[C@@H]2c1ccccc1.
What is the InChIKey of (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?
The InChIKey is UGOJFJSYMZOUSB-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H23N3O3/c1-21(2)10-14(26)17-15(11-21)27-20-18(16(17)13-6-4-3-5-7-13)19(22)24(8-9-25)12-23-20/h3-7,12,16,22,25H,8-11H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one?
(5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one has a molecular weight of 366.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-3-(2-hydroxyethyl)-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one is sourced from PubChem (CID 7177275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).