6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione

C16H21ClN4O4 — CID 129112208

IUPAC6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione
SMILESCn1c(N)c(NCc2ccc(Cl)cc2)c(=O)n(CCOCCO)c1=O
InChIInChI=1S/C16H21ClN4O4/c1-20-14(18)13(19-10-11-2-4-12(17)5-3-11)15(23)21(16(20)24)6-8-25-9-7-22/h2-5,19,22H,6-10,18H2,1H3
InChIKeyIPKYDGHJDBLUHI-UHFFFAOYSA-N
MW368.82 g/mol
LogP0.40
Rot. Bonds8

About 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione

6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione (PubChem CID 129112208) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione
PubChem CID129112208
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione
SMILESCn1c(N)c(NCc2ccc(Cl)cc2)c(=O)n(CCOCCO)c1=O
InChIInChI=1S/C16H21ClN4O4/c1-20-14(18)13(19-10-11-2-4-12(17)5-3-11)15(23)21(16(20)24)6-8-25-9-7-22/h2-5,19,22H,6-10,18H2,1H3
InChIKeyIPKYDGHJDBLUHI-UHFFFAOYSA-N
XLogP0.40
TPSA111.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione (CID 129112208) is 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione is Cn1c(N)c(NCc2ccc(Cl)cc2)c(=O)n(CCOCCO)c1=O.
What is the InChIKey of 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is IPKYDGHJDBLUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c1-20-14(18)13(19-10-11-2-4-12(17)5-3-11)15(23)21(16(20)24)6-8-25-9-7-22/h2-5,19,22H,6-10,18H2,1H3.
What are the key properties of 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione?
6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 368.82 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-chlorophenyl)methylamino]-3-[2-(2-hydroxyethoxy)ethyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 129112208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).