6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione

C21H32N4O4 — CID 78838901

IUPAC6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)CC(O)COc2cc(C)cc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N4O4/c1-5-7-8-25-19(22)18(20(27)23-21(25)28)24(6-2)12-16(26)13-29-17-10-14(3)9-15(4)11-17/h9-11,16,26H,5-8,12-13,22H2,1-4H3,(H,23,27,28)
InChIKeyWTRDALAYCHNBIM-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.80
Rot. Bonds10

About 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione

6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione (PubChem CID 78838901) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione
PubChem CID78838901
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)CC(O)COc2cc(C)cc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N4O4/c1-5-7-8-25-19(22)18(20(27)23-21(25)28)24(6-2)12-16(26)13-29-17-10-14(3)9-15(4)11-17/h9-11,16,26H,5-8,12-13,22H2,1-4H3,(H,23,27,28)
InChIKeyWTRDALAYCHNBIM-UHFFFAOYSA-N
XLogP1.80
TPSA113.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione with MolForge

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Related Compounds

4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile
CID 55498249
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,5-dimethylphenoxy)-N-(3-methylbutyl)propanamide
CID 35553555
6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione
CID 78838894
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,5-dimethyl-N-(2-methylpropyl)benzamide
CID 8922762
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(3-methylphenoxy)acetamide
CID 4792116
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 46508847
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-cyclohexylacetamide
CID 18136948
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-3,5-dimethylbenzamide
CID 8839087
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3,5-difluorophenyl)acetamide
CID 18136988
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 35562005
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 36909911

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione (CID 78838901) is 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione is CCCCn1c(N)c(N(CC)CC(O)COc2cc(C)cc(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione?
The InChIKey is WTRDALAYCHNBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-5-7-8-25-19(22)18(20(27)23-21(25)28)24(6-2)12-16(26)13-29-17-10-14(3)9-15(4)11-17/h9-11,16,26H,5-8,12-13,22H2,1-4H3,(H,23,27,28).
What are the key properties of 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione?
6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione has a molecular weight of 404.51 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 78838901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).