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

C16H21ClN4O3S — CID 9115791

IUPAC6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CN(C)Cc2ccc(Cl)s2)c(=O)n(C)c1=O
InChIInChI=1S/C16H21ClN4O3S/c1-4-7-21-14(18)13(15(23)20(3)16(21)24)11(22)9-19(2)8-10-5-6-12(17)25-10/h5-6H,4,7-9,18H2,1-3H3
InChIKeyAJLBFWTWIICAOH-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.57
Rot. Bonds7

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

6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (PubChem CID 9115791) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
PubChem CID9115791
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)CN(C)Cc2ccc(Cl)s2)c(=O)n(C)c1=O
InChIInChI=1S/C16H21ClN4O3S/c1-4-7-21-14(18)13(15(23)20(3)16(21)24)11(22)9-19(2)8-10-5-6-12(17)25-10/h5-6H,4,7-9,18H2,1-3H3
InChIKeyAJLBFWTWIICAOH-UHFFFAOYSA-N
XLogP1.57
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (CID 9115791) is 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is CCCn1c(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-propylpyrimidine-2,4-dione?
The InChIKey is AJLBFWTWIICAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-4-7-21-14(18)13(15(23)20(3)16(21)24)11(22)9-19(2)8-10-5-6-12(17)25-10/h5-6H,4,7-9,18H2,1-3H3.
What are the key properties of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione has a molecular weight of 384.89 g/mol, XLogP of 1.57, 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-propylpyrimidine-2,4-dione is sourced from PubChem (CID 9115791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).