6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione

C27H34N4O3 — CID 2115380

IUPAC6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H34N4O3/c1-6-30-25(33)23(24(28)31(26(30)34)17-19-10-8-7-9-11-19)22(32)18-29(5)16-20-12-14-21(15-13-20)27(2,3)4/h7-15H,6,16-18,28H2,1-5H3
InChIKeyMKRDQWQNNGEJEO-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.27
Rot. Bonds8

About 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 2115380) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
PubChem CID2115380
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H34N4O3/c1-6-30-25(33)23(24(28)31(26(30)34)17-19-10-8-7-9-11-19)22(32)18-29(5)16-20-12-14-21(15-13-20)27(2,3)4/h7-15H,6,16-18,28H2,1-5H3
InChIKeyMKRDQWQNNGEJEO-UHFFFAOYSA-N
XLogP3.27
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-1-benzyl-5-[2-[(3-chlorophenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2483737
6-amino-1-benzyl-5-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 4793867
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
6-amino-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 8908549
2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
CID 169167801
6-amino-1-benzyl-3-ethyl-5-[2-[2-hydroxyethyl(propyl)amino]acetyl]pyrimidine-2,4-dione
CID 78820474
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 55838723
4-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 55545158

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione (CID 2115380) is 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione?
The InChIKey is MKRDQWQNNGEJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-6-30-25(33)23(24(28)31(26(30)34)17-19-10-8-7-9-11-19)22(32)18-29(5)16-20-12-14-21(15-13-20)27(2,3)4/h7-15H,6,16-18,28H2,1-5H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 462.59 g/mol, XLogP of 3.27, 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-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 2115380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).