N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

C18H19F2N5O4S — CID 135958336

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCC(=O)NC[C@H]2CCCO2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N5O4S/c19-11-4-3-9(6-12(11)20)16(27)23-14-15(21)24-18(25-17(14)28)30-8-13(26)22-7-10-2-1-5-29-10/h3-4,6,10H,1-2,5,7-8H2,(H,22,26)(H,23,27)(H3,21,24,25,28)/t10-/m1/s1
InChIKeyMOJHSHBPFMDQOB-SNVBAGLBSA-N
MW439.44 g/mol
LogP1.27
Rot. Bonds7

About N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 135958336) has the molecular formula C18H19F2N5O4S and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
PubChem CID135958336
Molecular FormulaC18H19F2N5O4S
Molecular Weight439.44 g/mol
Exact Mass439.11
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCC(=O)NC[C@H]2CCCO2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N5O4S/c19-11-4-3-9(6-12(11)20)16(27)23-14-15(21)24-18(25-17(14)28)30-8-13(26)22-7-10-2-1-5-29-10/h3-4,6,10H,1-2,5,7-8H2,(H,22,26)(H,23,27)(H3,21,24,25,28)/t10-/m1/s1
InChIKeyMOJHSHBPFMDQOB-SNVBAGLBSA-N
XLogP1.27
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135900554
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-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701070
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135547329
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507601
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5056915
2-[[5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 66522529
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40652484
N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705826
3,4-difluoro-N-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]benzamide
CID 113039818
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 41073544
N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705758

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The IUPAC name of 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) is N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is Nc1nc(SCC(=O)NC[C@H]2CCCO2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The InChIKey is MOJHSHBPFMDQOB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19F2N5O4S/c19-11-4-3-9(6-12(11)20)16(27)23-14-15(21)24-18(25-17(14)28)30-8-13(26)22-7-10-2-1-5-29-10/h3-4,6,10H,1-2,5,7-8H2,(H,22,26)(H,23,27)(H3,21,24,25,28)/t10-/m1/s1.
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 439.44 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135958336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).