2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine

C26H24N6O3S — CID 44536702

IUPAC2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine
SMILESCc1ccc(Nc2nc3cc(Nc4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3o2)cc1
InChIInChI=1S/C26H24N6O3S/c1-17-3-7-20(8-4-17)30-26-31-22-15-21(11-12-23(22)35-26)28-24-13-14-27-25(32-24)29-19-9-5-18(6-10-19)16-36(2,33)34/h3-15H,16H2,1-2H3,(H,30,31)(H2,27,28,29,32)
InChIKeyZDRZSVVZJLNLBM-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.70
Rot. Bonds8

About 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine

2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine (PubChem CID 44536702) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine
PubChem CID44536702
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine
SMILESCc1ccc(Nc2nc3cc(Nc4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3o2)cc1
InChIInChI=1S/C26H24N6O3S/c1-17-3-7-20(8-4-17)30-26-31-22-15-21(11-12-23(22)35-26)28-24-13-14-27-25(32-24)29-19-9-5-18(6-10-19)16-36(2,33)34/h3-15H,16H2,1-2H3,(H,30,31)(H2,27,28,29,32)
InChIKeyZDRZSVVZJLNLBM-UHFFFAOYSA-N
XLogP5.70
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine (CID 44536702) is 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine is Cc1ccc(Nc2nc3cc(Nc4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3o2)cc1.
What is the InChIKey of 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is ZDRZSVVZJLNLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-17-3-7-20(8-4-17)30-26-31-22-15-21(11-12-23(22)35-26)28-24-13-14-27-25(32-24)29-19-9-5-18(6-10-19)16-36(2,33)34/h3-15H,16H2,1-2H3,(H,30,31)(H2,27,28,29,32).
What are the key properties of 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine?
2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 500.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylphenyl)-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 44536702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).