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

C22H25ClN4O4 — CID 38777857

IUPAC6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(CCOc2ccc(Cl)cc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25ClN4O4/c1-30-13-12-27-20(24)19(21(28)25-22(27)29)26(15-16-5-3-2-4-6-16)11-14-31-18-9-7-17(23)8-10-18/h2-10H,11-15,24H2,1H3,(H,25,28,29)
InChIKeyYXVSNSPKIQPFHA-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.50
Rot. Bonds10

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

6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 38777857) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID38777857
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(CCOc2ccc(Cl)cc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25ClN4O4/c1-30-13-12-27-20(24)19(21(28)25-22(27)29)26(15-16-5-3-2-4-6-16)11-14-31-18-9-7-17(23)8-10-18/h2-10H,11-15,24H2,1H3,(H,25,28,29)
InChIKeyYXVSNSPKIQPFHA-UHFFFAOYSA-N
XLogP2.50
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 38777857) is 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is COCCn1c(N)c(N(CCOc2ccc(Cl)cc2)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is YXVSNSPKIQPFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-30-13-12-27-20(24)19(21(28)25-22(27)29)26(15-16-5-3-2-4-6-16)11-14-31-18-9-7-17(23)8-10-18/h2-10H,11-15,24H2,1H3,(H,25,28,29).
What are the key properties of 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 444.92 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 38777857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).