5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C23H24N4O5 — CID 136762105

IUPAC5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3N2)cc1OC
InChIInChI=1S/C23H24N4O5/c1-26-21(28)20(22(29)27(2)23(26)30)17-12-16(24-14-7-5-6-8-15(14)25-17)13-9-10-18(31-3)19(11-13)32-4/h5-11,16,24,28H,12H2,1-4H3/t16-/m1/s1
InChIKeyCYUKVQBQDJDNCA-MRXNPFEDSA-N
MW436.47 g/mol
LogP2.48
Rot. Bonds4

About 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 136762105) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID136762105
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3N2)cc1OC
InChIInChI=1S/C23H24N4O5/c1-26-21(28)20(22(29)27(2)23(26)30)17-12-16(24-14-7-5-6-8-15(14)25-17)13-9-10-18(31-3)19(11-13)32-4/h5-11,16,24,28H,12H2,1-4H3/t16-/m1/s1
InChIKeyCYUKVQBQDJDNCA-MRXNPFEDSA-N
XLogP2.48
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136836350
4-hydroxy-3-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-methylpyran-2-one
CID 136848950
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136879682
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526
2-(4-ethoxy-3-methoxyphenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 50888294
6-hydroxy-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136804405
[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
CID 135406586
6-hydroxy-1,3-dimethyl-5-(5-naphthalen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 167015543
6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one
CID 136879715
5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830407
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136887977

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 136762105) is 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3N2)cc1OC.
What is the InChIKey of 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is CYUKVQBQDJDNCA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-26-21(28)20(22(29)27(2)23(26)30)17-12-16(24-14-7-5-6-8-15(14)25-17)13-9-10-18(31-3)19(11-13)32-4/h5-11,16,24,28H,12H2,1-4H3/t16-/m1/s1.
What are the key properties of 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 436.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 136762105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).