6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C17H23ClN4O3S — CID 17498853

IUPAC6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CN(C)Cc2ccc(Cl)s2)c(=O)n(C)c1=O
InChIInChI=1S/C17H23ClN4O3S/c1-10(2)7-22-15(19)14(16(24)21(4)17(22)25)12(23)9-20(3)8-11-5-6-13(18)26-11/h5-6,10H,7-9,19H2,1-4H3
InChIKeyCBANIRCDVQQLLM-UHFFFAOYSA-N
MW398.92 g/mol
LogP1.81
Rot. Bonds7

About 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 17498853) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID17498853
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CN(C)Cc2ccc(Cl)s2)c(=O)n(C)c1=O
InChIInChI=1S/C17H23ClN4O3S/c1-10(2)7-22-15(19)14(16(24)21(4)17(22)25)12(23)9-20(3)8-11-5-6-13(18)26-11/h5-6,10H,7-9,19H2,1-4H3
InChIKeyCBANIRCDVQQLLM-UHFFFAOYSA-N
XLogP1.81
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 17498853) is 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CN(C)Cc2ccc(Cl)s2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is CBANIRCDVQQLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3S/c1-10(2)7-22-15(19)14(16(24)21(4)17(22)25)12(23)9-20(3)8-11-5-6-13(18)26-11/h5-6,10H,7-9,19H2,1-4H3.
What are the key properties of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 398.92 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 17498853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).