1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione

C16H24N6O3 — CID 91789669

IUPAC1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCOCCn1c(Cn2c(C)cc(=O)n(C)c2=O)nnc1C1CC(N)C1
InChIInChI=1S/C16H24N6O3/c1-10-6-14(23)20(2)16(24)22(10)9-13-18-19-15(11-7-12(17)8-11)21(13)4-5-25-3/h6,11-12H,4-5,7-9,17H2,1-3H3
InChIKeyBMQYPGARJKMSHS-UHFFFAOYSA-N
MW348.41 g/mol
LogP-0.65
Rot. Bonds6

About 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione

1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 91789669) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione
PubChem CID91789669
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCOCCn1c(Cn2c(C)cc(=O)n(C)c2=O)nnc1C1CC(N)C1
InChIInChI=1S/C16H24N6O3/c1-10-6-14(23)20(2)16(24)22(10)9-13-18-19-15(11-7-12(17)8-11)21(13)4-5-25-3/h6,11-12H,4-5,7-9,17H2,1-3H3
InChIKeyBMQYPGARJKMSHS-UHFFFAOYSA-N
XLogP-0.65
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione (CID 91789669) is 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione is COCCn1c(Cn2c(C)cc(=O)n(C)c2=O)nnc1C1CC(N)C1.
What is the InChIKey of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is BMQYPGARJKMSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-10-6-14(23)20(2)16(24)22(10)9-13-18-19-15(11-7-12(17)8-11)21(13)4-5-25-3/h6,11-12H,4-5,7-9,17H2,1-3H3.
What are the key properties of 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione?
1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 348.41 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 91789669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).