6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione

C23H25FN4O3 — CID 2449273

IUPAC6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN(C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H25FN4O3/c1-3-27-22(30)20(19(29)15-26(2)13-17-9-11-18(24)12-10-17)21(25)28(23(27)31)14-16-7-5-4-6-8-16/h4-12H,3,13-15,25H2,1-2H3
InChIKeySZCUPJDQHKAYRP-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.11
Rot. Bonds8

About 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione (PubChem CID 2449273) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione
PubChem CID2449273
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN(C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H25FN4O3/c1-3-27-22(30)20(19(29)15-26(2)13-17-9-11-18(24)12-10-17)21(25)28(23(27)31)14-16-7-5-4-6-8-16/h4-12H,3,13-15,25H2,1-2H3
InChIKeySZCUPJDQHKAYRP-UHFFFAOYSA-N
XLogP2.11
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyl-1-benzyl-3-(4-fluorobenzyl)-2,4(1H,3H)-pyrimidinedione
CID 3814068
6-Amino-1-benzyl-5-(benzylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2344558
3-(6-Amino-1-benzyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile
CID 2437302
2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 2491586
6-amino-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2579979
5-acetyl-1-benzyl-2,4(1H,3H)-pyrimidinedione
CID 3334243
6-Amino-5-[2-(azepan-1-yl)acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
CID 2101243
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 2557032
3-(4-fluorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 7080707
6-(4-ethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 7080709
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 24230995
6-Amino-1-benzyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
CID 56924726

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione (CID 2449273) is 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CN(C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione?
The InChIKey is SZCUPJDQHKAYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-3-27-22(30)20(19(29)15-26(2)13-17-9-11-18(24)12-10-17)21(25)28(23(27)31)14-16-7-5-4-6-8-16/h4-12H,3,13-15,25H2,1-2H3.
What are the key properties of 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione has a molecular weight of 424.48 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-ethyl-5-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2449273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).