N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

C18H21F2N5O2S — CID 135701072

IUPACN-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCCN2CCCCC2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N5O2S/c19-12-5-4-11(10-13(12)20)16(26)22-14-15(21)23-18(24-17(14)27)28-9-8-25-6-2-1-3-7-25/h4-5,10H,1-3,6-9H2,(H,22,26)(H3,21,23,24,27)
InChIKeyOISDPDKBNHEENW-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.46
Rot. Bonds6

About N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 135701072) has the molecular formula C18H21F2N5O2S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
PubChem CID135701072
Molecular FormulaC18H21F2N5O2S
Molecular Weight409.46 g/mol
Exact Mass409.14
IUPAC NameN-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCCN2CCCCC2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N5O2S/c19-12-5-4-11(10-13(12)20)16(26)22-14-15(21)23-18(24-17(14)27)28-9-8-25-6-2-1-3-7-25/h4-5,10H,1-3,6-9H2,(H,22,26)(H3,21,23,24,27)
InChIKeyOISDPDKBNHEENW-UHFFFAOYSA-N
XLogP2.46
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701070
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705897
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135701152
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507624
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705879
N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135958336
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700680
N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705826
methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136507605
N-[4-amino-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135886571
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507601

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (CID 135701072) is N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is Nc1nc(SCCN2CCCCC2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The InChIKey is OISDPDKBNHEENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2S/c19-12-5-4-11(10-13(12)20)16(26)22-14-15(21)23-18(24-17(14)27)28-9-8-25-6-2-1-3-7-25/h4-5,10H,1-3,6-9H2,(H,22,26)(H3,21,23,24,27).
What are the key properties of N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 409.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135701072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).