6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione

C22H25N3O5 — CID 139221272

IUPAC6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2c(O)c3ccccc3oc2=O)C2CCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C22H25N3O5/c1-24-19(23)17(20(27)25(2)22(24)29)15(12-8-4-3-5-9-12)16-18(26)13-10-6-7-11-14(13)30-21(16)28/h6-7,10-12,15,26H,3-5,8-9,23H2,1-2H3
InChIKeyQWFKULQFCLCEGN-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.19
Rot. Bonds3

About 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 139221272) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID139221272
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(c2c(O)c3ccccc3oc2=O)C2CCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C22H25N3O5/c1-24-19(23)17(20(27)25(2)22(24)29)15(12-8-4-3-5-9-12)16-18(26)13-10-6-7-11-14(13)30-21(16)28/h6-7,10-12,15,26H,3-5,8-9,23H2,1-2H3
InChIKeyQWFKULQFCLCEGN-UHFFFAOYSA-N
XLogP2.19
TPSA120.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one
CID 155540911
3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one
CID 54714083
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899
11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione
CID 102231641
6-amino-5-[(5-hydroxybenzo[a]phenazin-6-yl)-phenylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 139221302
4-hydroxy-3-methylchromen-2-one
CID 54687016
methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99992945
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 50778781
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2483495
4-(4-hydroxy-2-oxochromen-3-yl)pentanal
CID 172677921

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 139221272) is 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(c2c(O)c3ccccc3oc2=O)C2CCCCC2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QWFKULQFCLCEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-24-19(23)17(20(27)25(2)22(24)29)15(12-8-4-3-5-9-12)16-18(26)13-10-6-7-11-14(13)30-21(16)28/h6-7,10-12,15,26H,3-5,8-9,23H2,1-2H3.
What are the key properties of 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 411.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[cyclohexyl-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 139221272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).