6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione

C21H22Cl2N4O3 — CID 36956398

IUPAC6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(Cc2ccccc2)Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C21H22Cl2N4O3/c1-30-11-10-27-19(24)18(20(28)25-21(27)29)26(12-14-6-3-2-4-7-14)13-15-16(22)8-5-9-17(15)23/h2-9H,10-13,24H2,1H3,(H,25,28,29)
InChIKeyPYKIZKZSHHLCSN-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.28
Rot. Bonds8

About 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione

6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 36956398) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID36956398
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(Cc2ccccc2)Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C21H22Cl2N4O3/c1-30-11-10-27-19(24)18(20(28)25-21(27)29)26(12-14-6-3-2-4-7-14)13-15-16(22)8-5-9-17(15)23/h2-9H,10-13,24H2,1H3,(H,25,28,29)
InChIKeyPYKIZKZSHHLCSN-UHFFFAOYSA-N
XLogP3.28
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(2-chloro-6-fluorophenyl)acetamide
CID 4816263
6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777857
6-amino-5-[benzyl(cyclohexylmethyl)amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 46594963
6-amino-5-[benzyl-[(5-phenyl-1,3-oxazol-2-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777873
6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 55851918
6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 112841376
6-amino-1-benzyl-5-[benzyl-[(2-chlorophenyl)methyl]amino]pyrimidine-2,4-dione
CID 34646156
(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide
CID 26118598
(E)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-phenylprop-2-enamide
CID 7998169
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylpentanamide
CID 31301943
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,2-dichlorocyclopropane-1-carboxamide
CID 42906790
6-amino-1-benzyl-5-[(7-chloroquinolin-8-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
CID 60506277

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 36956398) is 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is COCCn1c(N)c(N(Cc2ccccc2)Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is PYKIZKZSHHLCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c1-30-11-10-27-19(24)18(20(28)25-21(27)29)26(12-14-6-3-2-4-7-14)13-15-16(22)8-5-9-17(15)23/h2-9H,10-13,24H2,1H3,(H,25,28,29).
What are the key properties of 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 449.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 36956398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).