tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate

C23H24ClFN6O5S — CID 163289095

IUPACtert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2SC)n1
InChIInChI=1S/C23H24ClFN6O5S/c1-23(2,3)36-22(32)27-12-6-7-19(37-5)16(8-12)28-20-13(24)11-26-21(30-20)29-15-10-17(31(33)34)14(25)9-18(15)35-4/h6-11H,1-5H3,(H,27,32)(H2,26,28,29,30)
InChIKeyRPMWRQKXSCHTIE-UHFFFAOYSA-N
MW551.00 g/mol
LogP6.74
Rot. Bonds8

About tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate

tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate (PubChem CID 163289095) has the molecular formula C23H24ClFN6O5S and a molecular weight of 551.00 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate
PubChem CID163289095
Molecular FormulaC23H24ClFN6O5S
Molecular Weight551.00 g/mol
Exact Mass550.12
IUPAC Nametert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2SC)n1
InChIInChI=1S/C23H24ClFN6O5S/c1-23(2,3)36-22(32)27-12-6-7-19(37-5)16(8-12)28-20-13(24)11-26-21(30-20)29-15-10-17(31(33)34)14(25)9-18(15)35-4/h6-11H,1-5H3,(H,27,32)(H2,26,28,29,30)
InChIKeyRPMWRQKXSCHTIE-UHFFFAOYSA-N
XLogP6.74
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]carbamate
CID 163289040
tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289080
tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
CID 163289053
tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289087
tert-butyl 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856640
[3-[[2-[4-(azepin-1-yl)-2-methoxy-5-nitroanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl] carbamate
CID 175225764
tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate
CID 123137418
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141416560
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
CID 175186270
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355
CID 159189983
CID 159189983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate (CID 163289095) is tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2cc(NC(=O)OC(C)(C)C)ccc2SC)n1.
What is the InChIKey of tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate?
The InChIKey is RPMWRQKXSCHTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O5S/c1-23(2,3)36-22(32)27-12-6-7-19(37-5)16(8-12)28-20-13(24)11-26-21(30-20)29-15-10-17(31(33)34)14(25)9-18(15)35-4/h6-11H,1-5H3,(H,27,32)(H2,26,28,29,30).
What are the key properties of tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate?
tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate has a molecular weight of 551.00 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate is sourced from PubChem (CID 163289095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).