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

C26H25N3O2 — CID 98174229

IUPAC(5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1
InChIInChI=1S/C26H25N3O2/c1-26(2)13-19(30)22-20(14-26)31-25-23(21(22)18-11-7-4-8-12-18)24(27)29(16-28-25)15-17-9-5-3-6-10-17/h3-12,16,21,27H,13-15H2,1-2H3/b27-24-/t21-/m1/s1
InChIKeyGWUJQXSTGQOGDA-LQUAGZSJSA-N
MW411.51 g/mol
LogP4.58
Rot. Bonds3

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

(5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one (PubChem CID 98174229) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
PubChem CID98174229
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
SMILES[H]/N=c1/c2c(ncn1Cc1ccccc1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1
InChIInChI=1S/C26H25N3O2/c1-26(2)13-19(30)22-20(14-26)31-25-23(21(22)18-11-7-4-8-12-18)24(27)29(16-28-25)15-17-9-5-3-6-10-17/h3-12,16,21,27H,13-15H2,1-2H3/b27-24-/t21-/m1/s1
InChIKeyGWUJQXSTGQOGDA-LQUAGZSJSA-N
XLogP4.58
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
CID 3976342
(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
(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
(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
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
2,8,8-trimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d][1,3]oxazine-4,6-dione
CID 57149722
(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
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
(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 98176571
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
(9R)-13-benzyl-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-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 2002847
(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
CID 98169026

Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
The IUPAC name of (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one (CID 98174229) is (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one is [H]/N=c1/c2c(ncn1Cc1ccccc1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1.
What is the InChIKey of (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
The InChIKey is GWUJQXSTGQOGDA-LQUAGZSJSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-26(2)13-19(30)22-20(14-26)31-25-23(21(22)18-11-7-4-8-12-18)24(27)29(16-28-25)15-17-9-5-3-6-10-17/h3-12,16,21,27H,13-15H2,1-2H3/b27-24-/t21-/m1/s1.
What are the key properties of (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
(5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one has a molecular weight of 411.51 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 98174229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).