6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione

C25H26F2N4O3 — CID 55838723

IUPAC6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN(Cc2ccc(F)cc2F)C2CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H26F2N4O3/c1-2-30-24(33)22(23(28)31(25(30)34)13-16-6-4-3-5-7-16)21(32)15-29(19-10-11-19)14-17-8-9-18(26)12-20(17)27/h3-9,12,19H,2,10-11,13-15,28H2,1H3
InChIKeyGVVLCNDUOFAKNF-UHFFFAOYSA-N
MW468.50 g/mol
LogP2.79
Rot. Bonds9

About 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 55838723) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
PubChem CID55838723
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN(Cc2ccc(F)cc2F)C2CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H26F2N4O3/c1-2-30-24(33)22(23(28)31(25(30)34)13-16-6-4-3-5-7-16)21(32)15-29(19-10-11-19)14-17-8-9-18(26)12-20(17)27/h3-9,12,19H,2,10-11,13-15,28H2,1H3
InChIKeyGVVLCNDUOFAKNF-UHFFFAOYSA-N
XLogP2.79
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione with MolForge

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Related Compounds

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 55372418
6-amino-1-benzyl-5-[2-[(4-chlorophenyl)methyl-cyclopropylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55838710
2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
CID 169167801
6-amino-1-benzyl-5-[2-[(3-chlorophenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2483737
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2115380
6-amino-1-[(2,4-difluorophenyl)methyl]-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione
CID 169167782
6-amino-1-benzyl-3-ethyl-5-[2-[2-hydroxyethyl(propyl)amino]acetyl]pyrimidine-2,4-dione
CID 78820474
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 24583415
6-amino-1-benzyl-3-ethyl-5-[2-[1-(2-fluorophenyl)ethylamino]acetyl]pyrimidine-2,4-dione
CID 18086102
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2699448

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione (CID 55838723) is 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CN(Cc2ccc(F)cc2F)C2CC2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione?
The InChIKey is GVVLCNDUOFAKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-2-30-24(33)22(23(28)31(25(30)34)13-16-6-4-3-5-7-16)21(32)15-29(19-10-11-19)14-17-8-9-18(26)12-20(17)27/h3-9,12,19H,2,10-11,13-15,28H2,1H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 468.50 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 55838723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).