6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione

C21H30N6O3 — CID 55470235

IUPAC6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CN2CCN(Cc3ccccn3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C21H30N6O3/c1-15(2)12-27-19(22)18(20(29)24(3)21(27)30)17(28)14-26-10-8-25(9-11-26)13-16-6-4-5-7-23-16/h4-7,15H,8-14,22H2,1-3H3
InChIKeyYUEVBTFWOQSRMU-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.18
Rot. Bonds7

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

6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione (PubChem CID 55470235) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione
PubChem CID55470235
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CN2CCN(Cc3ccccn3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C21H30N6O3/c1-15(2)12-27-19(22)18(20(29)24(3)21(27)30)17(28)14-26-10-8-25(9-11-26)13-16-6-4-5-7-23-16/h4-7,15H,8-14,22H2,1-3H3
InChIKeyYUEVBTFWOQSRMU-UHFFFAOYSA-N
XLogP0.18
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione (CID 55470235) is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CN2CCN(Cc3ccccn3)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione?
The InChIKey is YUEVBTFWOQSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-15(2)12-27-19(22)18(20(29)24(3)21(27)30)17(28)14-26-10-8-25(9-11-26)13-16-6-4-5-7-23-16/h4-7,15H,8-14,22H2,1-3H3.
What are the key properties of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione?
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione has a molecular weight of 414.51 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55470235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).