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

C17H19F2N5O3S — CID 135701070

IUPACN-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCCN2CCOCC2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N5O3S/c18-11-2-1-10(9-12(11)19)15(25)21-13-14(20)22-17(23-16(13)26)28-8-5-24-3-6-27-7-4-24/h1-2,9H,3-8H2,(H,21,25)(H3,20,22,23,26)
InChIKeyOSMONOZAUDIIAC-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.31
Rot. Bonds6

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

N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 135701070) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
PubChem CID135701070
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC NameN-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCCN2CCOCC2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N5O3S/c18-11-2-1-10(9-12(11)19)15(25)21-13-14(20)22-17(23-16(13)26)28-8-5-24-3-6-27-7-4-24/h1-2,9H,3-8H2,(H,21,25)(H3,20,22,23,26)
InChIKeyOSMONOZAUDIIAC-UHFFFAOYSA-N
XLogP1.31
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701072
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700680
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-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135958336
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
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
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135701152
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
(2S)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135831401

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (CID 135701070) is N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is Nc1nc(SCCN2CCOCC2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The InChIKey is OSMONOZAUDIIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c18-11-2-1-10(9-12(11)19)15(25)21-13-14(20)22-17(23-16(13)26)28-8-5-24-3-6-27-7-4-24/h1-2,9H,3-8H2,(H,21,25)(H3,20,22,23,26).
What are the key properties of N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 411.43 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135701070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).