N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

C25H28N5O3+ — CID 2460448

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCN(C(=O)C[NH+]1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N5O3/c1-28(21(31)17-29-14-12-20(13-15-29)19-10-6-3-7-11-19)22-23(26)30(25(33)27-24(22)32)16-18-8-4-2-5-9-18/h2-12H,13-17,26H2,1H3,(H,27,32,33)/p+1
InChIKeyLLYCCIAHCDJNRK-UHFFFAOYSA-O
MW446.53 g/mol
LogP0.50
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (PubChem CID 2460448) has the molecular formula C25H28N5O3+ and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
PubChem CID2460448
Molecular FormulaC25H28N5O3+
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCN(C(=O)C[NH+]1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N5O3/c1-28(21(31)17-29-14-12-20(13-15-29)19-10-6-3-7-11-19)22-23(26)30(25(33)27-24(22)32)16-18-8-4-2-5-9-18/h2-12H,13-17,26H2,1H3,(H,27,32,33)/p+1
InChIKeyLLYCCIAHCDJNRK-UHFFFAOYSA-O
XLogP0.50
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (CID 2460448) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is CN(C(=O)C[NH+]1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The InChIKey is LLYCCIAHCDJNRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N5O3/c1-28(21(31)17-29-14-12-20(13-15-29)19-10-6-3-7-11-19)22-23(26)30(25(33)27-24(22)32)16-18-8-4-2-5-9-18/h2-12H,13-17,26H2,1H3,(H,27,32,33)/p+1.
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2460448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).