tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate

C24H34ClFN6O6S — CID 86637002

IUPACtert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate
SMILESCN(Cc1nccs1)c1nc(Cl)nc(N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C24H34ClFN6O6S/c1-22(2,3)36-19(33)31(32(20(34)37-23(4,5)6)21(35)38-24(7,8)9)17-15(26)16(28-18(25)29-17)30(10)13-14-27-11-12-39-14/h11-12H,13H2,1-10H3
InChIKeyPVAHLWNRMCTGIH-UHFFFAOYSA-N
MW589.09 g/mol
LogP6.19
Rot. Bonds4

About tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate

tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate (PubChem CID 86637002) has the molecular formula C24H34ClFN6O6S and a molecular weight of 589.09 g/mol. Its IUPAC name is tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate
PubChem CID86637002
Molecular FormulaC24H34ClFN6O6S
Molecular Weight589.09 g/mol
Exact Mass588.19
IUPAC Nametert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate
SMILESCN(Cc1nccs1)c1nc(Cl)nc(N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C24H34ClFN6O6S/c1-22(2,3)36-19(33)31(32(20(34)37-23(4,5)6)21(35)38-24(7,8)9)17-15(26)16(28-18(25)29-17)30(10)13-14-27-11-12-39-14/h11-12H,13H2,1-10H3
InChIKeyPVAHLWNRMCTGIH-UHFFFAOYSA-N
XLogP6.19
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carboxy-[carboxy-[2-chloro-5-fluoro-6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]carbamic acid
CID 87453405
tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]carbamate
CID 86636933
tert-butyl N-[2-chloro-7-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]furo[3,2-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
CID 170337896
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-[2-chloro-6-[(2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(1,3-thiazol-2-ylmethyl)carbamate
CID 178114642
tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate
CID 123863506
N-methyl-N-(1,3-thiazol-2-ylmethyl)prop-2-ynamide
CID 130614901
2-fluoro-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110715660
tert-butyl N-formyl-N-(1,3-thiazol-2-yl)carbamate
CID 141185862
tert-butyl N-imidazo[1,2-a]pyrazin-8-yl-N-methylcarbamate
CID 141203596
3-ethyl-3-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-one
CID 103447076
2-methyl-2-[methyl(1,3-thiazol-2-ylmethyl)amino]propan-1-ol
CID 115752782

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate (CID 86637002) is tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate is CN(Cc1nccs1)c1nc(Cl)nc(N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate?
The InChIKey is PVAHLWNRMCTGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFN6O6S/c1-22(2,3)36-19(33)31(32(20(34)37-23(4,5)6)21(35)38-24(7,8)9)17-15(26)16(28-18(25)29-17)30(10)13-14-27-11-12-39-14/h11-12H,13H2,1-10H3.
What are the key properties of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate?
tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate has a molecular weight of 589.09 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-N-[2-chloro-5-fluoro-6-[methyl(1,3-thiazol-2-ylmethyl)amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 86637002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).