2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

C18H25N5O3S — CID 118709992

IUPAC2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nccc(NC3CCN(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C18H25N5O3S/c1-26-16-5-3-14(4-6-16)13-20-18-19-10-7-17(22-18)21-15-8-11-23(12-9-15)27(2,24)25/h3-7,10,15H,8-9,11-13H2,1-2H3,(H2,19,20,21,22)
InChIKeyRRTLJATXWAQSMV-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.93
Rot. Bonds7

About 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 118709992) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID118709992
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nccc(NC3CCN(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C18H25N5O3S/c1-26-16-5-3-14(4-6-16)13-20-18-19-10-7-17(22-18)21-15-8-11-23(12-9-15)27(2,24)25/h3-7,10,15H,8-9,11-13H2,1-2H3,(H2,19,20,21,22)
InChIKeyRRTLJATXWAQSMV-UHFFFAOYSA-N
XLogP1.93
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)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 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 118709992) is 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is COc1ccc(CNc2nccc(NC3CCN(S(C)(=O)=O)CC3)n2)cc1.
What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is RRTLJATXWAQSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-26-16-5-3-14(4-6-16)13-20-18-19-10-7-17(22-18)21-15-8-11-23(12-9-15)27(2,24)25/h3-7,10,15H,8-9,11-13H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 391.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methoxyphenyl)methyl]-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118709992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).