2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine

C22H35N5OS — CID 3043386

IUPAC2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
SMILESCOc1nc(N(C)Cc2ccccc2)nc(NCCN(C(C)C)C(C)C)c1SC
InChIInChI=1S/C22H35N5OS/c1-16(2)27(17(3)4)14-13-23-20-19(29-7)21(28-6)25-22(24-20)26(5)15-18-11-9-8-10-12-18/h8-12,16-17H,13-15H2,1-7H3,(H,23,24,25)
InChIKeySYYMYUGGPZNMRG-UHFFFAOYSA-N
MW417.62 g/mol
LogP4.37
Rot. Bonds11

About 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine

2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine (PubChem CID 3043386) has the molecular formula C22H35N5OS and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
PubChem CID3043386
Molecular FormulaC22H35N5OS
Molecular Weight417.62 g/mol
Exact Mass417.26
IUPAC Name2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
SMILESCOc1nc(N(C)Cc2ccccc2)nc(NCCN(C(C)C)C(C)C)c1SC
InChIInChI=1S/C22H35N5OS/c1-16(2)27(17(3)4)14-13-23-20-19(29-7)21(28-6)25-22(24-20)26(5)15-18-11-9-8-10-12-18/h8-12,16-17H,13-15H2,1-7H3,(H,23,24,25)
InChIKeySYYMYUGGPZNMRG-UHFFFAOYSA-N
XLogP4.37
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-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 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine (CID 3043386) is 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine is COc1nc(N(C)Cc2ccccc2)nc(NCCN(C(C)C)C(C)C)c1SC.
What is the InChIKey of 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The InChIKey is SYYMYUGGPZNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5OS/c1-16(2)27(17(3)4)14-13-23-20-19(29-7)21(28-6)25-22(24-20)26(5)15-18-11-9-8-10-12-18/h8-12,16-17H,13-15H2,1-7H3,(H,23,24,25).
What are the key properties of 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine has a molecular weight of 417.62 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine is sourced from PubChem (CID 3043386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).