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

C23H28N4O4 — CID 78838894

IUPAC6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(OCC(O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H28N4O4/c1-15-9-16(2)11-19(10-15)31-14-18(28)13-26(3)20-21(24)27(23(30)25-22(20)29)12-17-7-5-4-6-8-17/h4-11,18,28H,12-14,24H2,1-3H3,(H,25,29,30)
InChIKeyCAQKYUDDHOWDEC-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.66
Rot. Bonds8

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

6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione (PubChem CID 78838894) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione
PubChem CID78838894
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(OCC(O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C23H28N4O4/c1-15-9-16(2)11-19(10-15)31-14-18(28)13-26(3)20-21(24)27(23(30)25-22(20)29)12-17-7-5-4-6-8-17/h4-11,18,28H,12-14,24H2,1-3H3,(H,25,29,30)
InChIKeyCAQKYUDDHOWDEC-UHFFFAOYSA-N
XLogP1.66
TPSA113.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione
CID 78838901
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,5-dimethylbenzamide
CID 4816306
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-(3,5-dimethylphenoxy)propanamide
CID 35535172
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-methoxy-N-methylbenzamide
CID 8801016
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-phenoxyacetamide
CID 4805512
6-amino-1-benzyl-5-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidine-2,4-dione
CID 55387279
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(4-methylphenoxy)propanamide
CID 29297824
6-amino-1-benzyl-5-[methyl(pyridin-3-ylmethyl)amino]pyrimidine-2,4-dione
CID 78807351
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 55537745

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione (CID 78838894) is 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione is Cc1cc(C)cc(OCC(O)CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione?
The InChIKey is CAQKYUDDHOWDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15-9-16(2)11-19(10-15)31-14-18(28)13-26(3)20-21(24)27(23(30)25-22(20)29)12-17-7-5-4-6-8-17/h4-11,18,28H,12-14,24H2,1-3H3,(H,25,29,30).
What are the key properties of 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione has a molecular weight of 424.50 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 78838894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).