5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C26H27N5O3S — CID 11225576

IUPAC5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-35(32,33)22-13-7-18(8-14-22)15-29-21-11-9-20(10-12-21)24-23(30-26(28)31-25(24)27)17-34-16-19-5-3-2-4-6-19/h2-14,29H,15-17H2,1H3,(H4,27,28,30,31)
InChIKeyAMXPCCCIUNIREO-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.04
Rot. Bonds9

About 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11225576) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11225576
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-35(32,33)22-13-7-18(8-14-22)15-29-21-11-9-20(10-12-21)24-23(30-26(28)31-25(24)27)17-34-16-19-5-3-2-4-6-19/h2-14,29H,15-17H2,1H3,(H4,27,28,30,31)
InChIKeyAMXPCCCIUNIREO-UHFFFAOYSA-N
XLogP4.04
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11225576) is 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is AMXPCCCIUNIREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-35(32,33)22-13-7-18(8-14-22)15-29-21-11-9-20(10-12-21)24-23(30-26(28)31-25(24)27)17-34-16-19-5-3-2-4-6-19/h2-14,29H,15-17H2,1H3,(H4,27,28,30,31).
What are the key properties of 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 489.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11225576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).