6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione

C22H30N4O3 — CID 16577799

IUPAC6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C1CCCCCC1
InChIInChI=1S/C22H30N4O3/c1-24(17-12-8-3-4-9-13-17)15-18(27)19-20(23)26(22(29)25(2)21(19)28)14-16-10-6-5-7-11-16/h5-7,10-11,17H,3-4,8-9,12-15,23H2,1-2H3
InChIKeyMMYSXASLFBVIEC-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.01
Rot. Bonds6

About 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 16577799) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
PubChem CID16577799
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C1CCCCCC1
InChIInChI=1S/C22H30N4O3/c1-24(17-12-8-3-4-9-13-17)15-18(27)19-20(23)26(22(29)25(2)21(19)28)14-16-10-6-5-7-11-16/h5-7,10-11,17H,3-4,8-9,12-15,23H2,1-2H3
InChIKeyMMYSXASLFBVIEC-UHFFFAOYSA-N
XLogP2.01
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
6-amino-1-benzyl-3-methyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685169
6-amino-1-benzyl-5-[2-[(4-chlorophenyl)methyl-cyclopropylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55838710
6-amino-1-benzyl-5-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 4793867
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 56574804
6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55841447
6-amino-1-benzyl-5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-3-methylpyrimidine-2,4-dione
CID 5156725
2-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 71902916
6-amino-1-benzyl-5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]-3-methylpyrimidine-2,4-dione
CID 24522781
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 4592474
6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 16586152

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione (CID 16577799) is 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione is CN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C1CCCCCC1.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is MMYSXASLFBVIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-24(17-12-8-3-4-9-13-17)15-18(27)19-20(23)26(22(29)25(2)21(19)28)14-16-10-6-5-7-11-16/h5-7,10-11,17H,3-4,8-9,12-15,23H2,1-2H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 398.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 16577799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).