6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione

C23H32N6O3 — CID 18283936

IUPAC6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione
SMILESCC(C)CCN(Cc1nc(CC(C)C)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N6O3/c1-15(2)10-11-28(14-19-25-18(27-32-19)12-16(3)4)20-21(24)29(23(31)26-22(20)30)13-17-8-6-5-7-9-17/h5-9,15-16H,10-14,24H2,1-4H3,(H,26,30,31)
InChIKeyDOHQQYRRPDKKHZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.80
Rot. Bonds10

About 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione (PubChem CID 18283936) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione
PubChem CID18283936
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione
SMILESCC(C)CCN(Cc1nc(CC(C)C)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N6O3/c1-15(2)10-11-28(14-19-25-18(27-32-19)12-16(3)4)20-21(24)29(23(31)26-22(20)30)13-17-8-6-5-7-9-17/h5-9,15-16H,10-14,24H2,1-4H3,(H,26,30,31)
InChIKeyDOHQQYRRPDKKHZ-UHFFFAOYSA-N
XLogP2.80
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-1-benzyl-5-[(5-chloro-1-methylimidazol-2-yl)methyl-(3-methylbutyl)amino]pyrimidine-2,4-dione
CID 22108959
6-amino-1-benzyl-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]pyrimidine-2,4-dione
CID 24616762
6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
CID 24649080
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328
(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 31302792
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-phenoxyacetamide
CID 4805512
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 46595309
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-cyanophenoxy)-N-(3-methylbutyl)propanamide
CID 16549445
6-amino-1-butyl-5-[3-methylbutyl-[(3-methylquinoxalin-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 112808531
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 30282782

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione (CID 18283936) is 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione is CC(C)CCN(Cc1nc(CC(C)C)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione?
The InChIKey is DOHQQYRRPDKKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-15(2)10-11-28(14-19-25-18(27-32-19)12-16(3)4)20-21(24)29(23(31)26-22(20)30)13-17-8-6-5-7-9-17/h5-9,15-16H,10-14,24H2,1-4H3,(H,26,30,31).
What are the key properties of 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione has a molecular weight of 440.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[3-methylbutyl-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 18283936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).