4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide

C20H18FN5O2S — CID 91281932

IUPAC4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)ncc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN5O2S/c21-14-6-8-15(9-7-14)25-19(28)16-11-24-20(26-18(16)22)29-12-17(27)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,23,27)(H,25,28)(H2,22,24,26)
InChIKeyDBRIIYFUWRLEFH-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.86
Rot. Bonds7

About 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide

4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 91281932) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID91281932
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)ncc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN5O2S/c21-14-6-8-15(9-7-14)25-19(28)16-11-24-20(26-18(16)22)29-12-17(27)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,23,27)(H,25,28)(H2,22,24,26)
InChIKeyDBRIIYFUWRLEFH-UHFFFAOYSA-N
XLogP2.86
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide (CID 91281932) is 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide is Nc1nc(SCC(=O)NCc2ccccc2)ncc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is DBRIIYFUWRLEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-14-6-8-15(9-7-14)25-19(28)16-11-24-20(26-18(16)22)29-12-17(27)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,23,27)(H,25,28)(H2,22,24,26).
What are the key properties of 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91281932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).