6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C16H21ClN4O4 — CID 54392230

IUPAC6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOCCOc1c(OC)cc(Cc2c(N)nc(N)nc2Cl)cc1OC
InChIInChI=1S/C16H21ClN4O4/c1-22-4-5-25-13-11(23-2)7-9(8-12(13)24-3)6-10-14(17)20-16(19)21-15(10)18/h7-8H,4-6H2,1-3H3,(H4,18,19,20,21)
InChIKeyVHLJJETYCODIRA-UHFFFAOYSA-N
MW368.82 g/mol
LogP1.93
Rot. Bonds8

About 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine

6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 54392230) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID54392230
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOCCOc1c(OC)cc(Cc2c(N)nc(N)nc2Cl)cc1OC
InChIInChI=1S/C16H21ClN4O4/c1-22-4-5-25-13-11(23-2)7-9(8-12(13)24-3)6-10-14(17)20-16(19)21-15(10)18/h7-8H,4-6H2,1-3H3,(H4,18,19,20,21)
InChIKeyVHLJJETYCODIRA-UHFFFAOYSA-N
XLogP1.93
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 54392230) is 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine is COCCOc1c(OC)cc(Cc2c(N)nc(N)nc2Cl)cc1OC.
What is the InChIKey of 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is VHLJJETYCODIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c1-22-4-5-25-13-11(23-2)7-9(8-12(13)24-3)6-10-14(17)20-16(19)21-15(10)18/h7-8H,4-6H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 368.82 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 54392230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).