6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione

C20H35N5O3 — CID 78834369

IUPAC6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCCCCN(CC(=O)N1CCCC(C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-5-6-9-24(13-16(26)23-10-7-8-15(4)12-23)17-18(21)25(11-14(2)3)20(28)22-19(17)27/h14-15H,5-13,21H2,1-4H3,(H,22,27,28)
InChIKeySWGJJBFJIGRDNS-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.64
Rot. Bonds8

About 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 78834369) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID78834369
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCCCCN(CC(=O)N1CCCC(C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O3/c1-5-6-9-24(13-16(26)23-10-7-8-15(4)12-23)17-18(21)25(11-14(2)3)20(28)22-19(17)27/h14-15H,5-13,21H2,1-4H3,(H,22,27,28)
InChIKeySWGJJBFJIGRDNS-UHFFFAOYSA-N
XLogP1.64
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 78834369) is 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione is CCCCN(CC(=O)N1CCCC(C)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is SWGJJBFJIGRDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-5-6-9-24(13-16(26)23-10-7-8-15(4)12-23)17-18(21)25(11-14(2)3)20(28)22-19(17)27/h14-15H,5-13,21H2,1-4H3,(H,22,27,28).
What are the key properties of 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 393.53 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 78834369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).