6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C21H29N4O4+ — CID 11944257

IUPAC6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@@H]2CCCCC[NH+]2CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H28N4O4/c1-23-19(22)18(20(27)24(2)21(23)28)17(26)13-25-12-6-4-5-7-16(25)14-8-10-15(29-3)11-9-14/h8-11,16H,4-7,12-13,22H2,1-3H3/p+1/t16-/m0/s1
InChIKeyDCRGVMZMQFWJFP-INIZCTEOSA-O
MW401.49 g/mol
LogP0.06
Rot. Bonds5

About 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 11944257) has the molecular formula C21H29N4O4+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID11944257
Molecular FormulaC21H29N4O4+
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@@H]2CCCCC[NH+]2CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H28N4O4/c1-23-19(22)18(20(27)24(2)21(23)28)17(26)13-25-12-6-4-5-7-16(25)14-8-10-15(29-3)11-9-14/h8-11,16H,4-7,12-13,22H2,1-3H3/p+1/t16-/m0/s1
InChIKeyDCRGVMZMQFWJFP-INIZCTEOSA-O
XLogP0.06
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 11944257) is 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc([C@@H]2CCCCC[NH+]2CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DCRGVMZMQFWJFP-INIZCTEOSA-O. The full InChI is InChI=1S/C21H28N4O4/c1-23-19(22)18(20(27)24(2)21(23)28)17(26)13-25-12-6-4-5-7-16(25)14-8-10-15(29-3)11-9-14/h8-11,16H,4-7,12-13,22H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 401.49 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 11944257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).