5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine

C20H18FN3O2S — CID 90313682

IUPAC5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC3CC3)cc2F)cn1
InChIInChI=1S/C20H18FN3O2S/c21-18-9-14(7-8-16(18)15-10-23-20(22)24-11-15)17-3-1-2-4-19(17)27(25,26)12-13-5-6-13/h1-4,7-11,13H,5-6,12H2,(H2,22,23,24)
InChIKeySUOUNPSJPFSMLC-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.72
Rot. Bonds5

About 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90313682) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90313682
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC3CC3)cc2F)cn1
InChIInChI=1S/C20H18FN3O2S/c21-18-9-14(7-8-16(18)15-10-23-20(22)24-11-15)17-3-1-2-4-19(17)27(25,26)12-13-5-6-13/h1-4,7-11,13H,5-6,12H2,(H2,22,23,24)
InChIKeySUOUNPSJPFSMLC-UHFFFAOYSA-N
XLogP3.72
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90313682) is 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC3CC3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is SUOUNPSJPFSMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c21-18-9-14(7-8-16(18)15-10-23-20(22)24-11-15)17-3-1-2-4-19(17)27(25,26)12-13-5-6-13/h1-4,7-11,13H,5-6,12H2,(H2,22,23,24).
What are the key properties of 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 383.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(cyclopropylmethylsulfonyl)phenyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90313682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).