6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine

C20H21N3O3S — CID 133484634

IUPAC6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine
SMILESCCOc1cc(NC(c2ccccc2)c2cccc(S(C)(=O)=O)c2)ncn1
InChIInChI=1S/C20H21N3O3S/c1-3-26-19-13-18(21-14-22-19)23-20(15-8-5-4-6-9-15)16-10-7-11-17(12-16)27(2,24)25/h4-14,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyQXIZTOPKLIFUKL-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.48
Rot. Bonds7

About 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine

6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine (PubChem CID 133484634) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine
PubChem CID133484634
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine
SMILESCCOc1cc(NC(c2ccccc2)c2cccc(S(C)(=O)=O)c2)ncn1
InChIInChI=1S/C20H21N3O3S/c1-3-26-19-13-18(21-14-22-19)23-20(15-8-5-4-6-9-15)16-10-7-11-17(12-16)27(2,24)25/h4-14,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyQXIZTOPKLIFUKL-UHFFFAOYSA-N
XLogP3.48
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine?
The IUPAC name of 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine (CID 133484634) is 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine is CCOc1cc(NC(c2ccccc2)c2cccc(S(C)(=O)=O)c2)ncn1.
What is the InChIKey of 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine?
The InChIKey is QXIZTOPKLIFUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-26-19-13-18(21-14-22-19)23-20(15-8-5-4-6-9-15)16-10-7-11-17(12-16)27(2,24)25/h4-14,20H,3H2,1-2H3,(H,21,22,23).
What are the key properties of 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine?
6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine has a molecular weight of 383.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[(3-methylsulfonylphenyl)-phenylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 133484634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).